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In the title compound, [Co(C7H5O3)2(C7H6N2)2]·0.25H2O, the CoII atom is coordinated by two 4-hydroxybenzoate (hbz) anions and two benzimidazole (bzim) ligands in a distorted trigonal–bipyramidal geometry. The carboxylate group of one of the hbz anions chelates to the Co atom with a normal Co—O bond [1.993 (2) Å] and a longer Co—O bond [2.561 (3) Å]. Aromatic π–π stacking is observed between neighbouring bzim ligands but not between hbz ligands.
Supporting information
CCDC reference: 289747
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.042
- wR factor = 0.115
- Data-to-parameter ratio = 13.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.12 Ratio
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.51 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C35
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc.
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 33.20 Deg.
O1W -O1W -H1B 2.655 1.555 1.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Bis(benzimidazole)bis(4-hydroxybenzoato)cobalt(II) 0.25-hydrate
top
Crystal data top
[Co(C7H5O3)2(C7H6N2)2]·0.25H2O | F(000) = 2364 |
Mr = 573.93 | Dx = 1.456 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 11022 reflections |
a = 12.952 (5) Å | θ = 2.0–24.0° |
b = 27.564 (11) Å | µ = 0.71 mm−1 |
c = 15.147 (6) Å | T = 295 K |
β = 104.499 (6)° | Prism, red |
V = 5235 (4) Å3 | 0.32 × 0.30 × 0.22 mm |
Z = 8 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 4745 independent reflections |
Radiation source: fine-focus sealed tube | 2922 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 10.00 pixels mm-1 | θmax = 25.2°, θmin = 1.8° |
ω scans | h = −15→15 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −28→33 |
Tmin = 0.782, Tmax = 0.862 | l = −14→18 |
13970 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: difmap and geom |
wR(F2) = 0.115 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0448P)2 + 6.148P] where P = (Fo2 + 2Fc2)/3 |
4745 reflections | (Δ/σ)max = 0.001 |
361 parameters | Δρmax = 0.32 e Å−3 |
0 restraints | Δρmin = −0.37 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co | 0.77755 (3) | 0.621457 (16) | 0.57387 (3) | 0.04308 (16) | |
O1 | 0.66884 (18) | 0.58912 (8) | 0.47742 (16) | 0.0550 (7) | |
O2 | 0.54833 (19) | 0.64793 (8) | 0.44076 (17) | 0.0570 (7) | |
O3 | 0.28053 (19) | 0.46595 (9) | 0.25458 (18) | 0.0702 (8) | |
H3A | 0.2980 | 0.4373 | 0.2764 | 0.084* | |
O4 | 0.70252 (18) | 0.62541 (8) | 0.67355 (15) | 0.0517 (6) | |
O5 | 0.85718 (19) | 0.66134 (9) | 0.72868 (17) | 0.0582 (7) | |
O6 | 0.6488 (2) | 0.68389 (10) | 1.06363 (17) | 0.0682 (8) | |
H6A | 0.5797 | 0.6730 | 1.0553 | 0.082* | |
N11 | 1.0569 (2) | 0.54214 (12) | 0.6568 (2) | 0.0737 (10) | |
H11 | 1.1240 | 0.5415 | 0.6830 | 0.088* | |
N13 | 0.8964 (2) | 0.57168 (10) | 0.60024 (18) | 0.0458 (7) | |
N21 | 0.8943 (2) | 0.75534 (10) | 0.5141 (2) | 0.0602 (9) | |
H21 | 0.9181 | 0.7840 | 0.5301 | 0.072* | |
N23 | 0.8325 (2) | 0.68140 (10) | 0.5248 (2) | 0.0479 (7) | |
C12 | 0.9954 (3) | 0.58166 (14) | 0.6424 (3) | 0.0607 (11) | |
H12 | 1.0200 | 0.6127 | 0.6602 | 0.073* | |
C14 | 0.8117 (3) | 0.49086 (14) | 0.5457 (3) | 0.0796 (14) | |
H14 | 0.7432 | 0.5026 | 0.5211 | 0.096* | |
C15 | 0.8346 (4) | 0.44227 (16) | 0.5425 (4) | 0.0997 (18) | |
H15 | 0.7804 | 0.4210 | 0.5148 | 0.120* | |
C16 | 0.9352 (4) | 0.42423 (16) | 0.5793 (4) | 0.0925 (16) | |
H16 | 0.9474 | 0.3911 | 0.5763 | 0.111* | |
C17 | 1.0167 (4) | 0.45373 (16) | 0.6197 (3) | 0.0806 (14) | |
H17 | 1.0847 | 0.4416 | 0.6444 | 0.097* | |
C18 | 0.9949 (3) | 0.50260 (14) | 0.6227 (3) | 0.0581 (10) | |
C19 | 0.8936 (3) | 0.52144 (12) | 0.5865 (2) | 0.0490 (9) | |
C22 | 0.8670 (3) | 0.72215 (13) | 0.5681 (3) | 0.0550 (10) | |
H22 | 0.8718 | 0.7271 | 0.6297 | 0.066* | |
C24 | 0.8102 (3) | 0.65919 (13) | 0.3594 (3) | 0.0586 (10) | |
H24 | 0.7838 | 0.6281 | 0.3631 | 0.070* | |
C25 | 0.8237 (3) | 0.67724 (17) | 0.2791 (3) | 0.0736 (12) | |
H25 | 0.8056 | 0.6579 | 0.2273 | 0.088* | |
C26 | 0.8637 (4) | 0.72351 (17) | 0.2722 (3) | 0.0773 (13) | |
H26 | 0.8716 | 0.7343 | 0.2161 | 0.093* | |
C27 | 0.8915 (3) | 0.75339 (15) | 0.3465 (3) | 0.0692 (12) | |
H27 | 0.9186 | 0.7843 | 0.3423 | 0.083* | |
C28 | 0.8778 (3) | 0.73569 (12) | 0.4281 (3) | 0.0498 (9) | |
C29 | 0.8374 (3) | 0.68915 (12) | 0.4349 (2) | 0.0456 (9) | |
C31 | 0.5765 (3) | 0.60463 (12) | 0.4380 (2) | 0.0427 (8) | |
C32 | 0.4993 (3) | 0.56828 (11) | 0.3867 (2) | 0.0399 (8) | |
C33 | 0.4053 (3) | 0.58153 (13) | 0.3274 (3) | 0.0622 (11) | |
H33 | 0.3896 | 0.6143 | 0.3170 | 0.075* | |
C34 | 0.3341 (3) | 0.54758 (14) | 0.2833 (3) | 0.0751 (13) | |
H34 | 0.2712 | 0.5574 | 0.2427 | 0.090* | |
C35 | 0.3545 (3) | 0.49921 (12) | 0.2982 (2) | 0.0482 (9) | |
C36 | 0.4475 (3) | 0.48484 (13) | 0.3551 (3) | 0.0570 (10) | |
H36 | 0.4627 | 0.4520 | 0.3650 | 0.068* | |
C37 | 0.5197 (3) | 0.51946 (13) | 0.3983 (3) | 0.0597 (11) | |
H37 | 0.5841 | 0.5094 | 0.4365 | 0.072* | |
C41 | 0.7699 (3) | 0.64823 (12) | 0.7381 (2) | 0.0472 (9) | |
C42 | 0.7376 (3) | 0.65688 (11) | 0.8241 (2) | 0.0434 (8) | |
C43 | 0.8040 (3) | 0.68169 (12) | 0.8963 (2) | 0.0503 (9) | |
H43 | 0.8700 | 0.6928 | 0.8908 | 0.060* | |
C44 | 0.7737 (3) | 0.69008 (12) | 0.9756 (3) | 0.0546 (10) | |
H44 | 0.8193 | 0.7064 | 1.0236 | 0.066* | |
C45 | 0.6755 (3) | 0.67425 (13) | 0.9841 (2) | 0.0506 (9) | |
C46 | 0.6082 (3) | 0.64954 (13) | 0.9131 (3) | 0.0521 (9) | |
H46 | 0.5420 | 0.6387 | 0.9184 | 0.063* | |
C47 | 0.6401 (3) | 0.64114 (13) | 0.8349 (3) | 0.0524 (9) | |
H47 | 0.5948 | 0.6243 | 0.7875 | 0.063* | |
O1W | 0.4431 (15) | 0.7198 (7) | 0.2637 (13) | 0.191 (10) | 0.25 |
H1A | 0.4768 | 0.6987 | 0.3150 | 0.287* | 0.25 |
H1B | 0.4806 | 0.7109 | 0.2207 | 0.287* | 0.25 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.0374 (3) | 0.0341 (3) | 0.0531 (3) | −0.0047 (2) | 0.0026 (2) | −0.0055 (2) |
O1 | 0.0457 (15) | 0.0461 (15) | 0.0650 (16) | −0.0081 (12) | −0.0015 (12) | −0.0085 (12) |
O2 | 0.0553 (16) | 0.0367 (14) | 0.0770 (18) | −0.0088 (12) | 0.0130 (13) | −0.0127 (13) |
O3 | 0.0546 (16) | 0.0393 (14) | 0.097 (2) | −0.0111 (12) | −0.0179 (14) | −0.0051 (14) |
O4 | 0.0502 (15) | 0.0478 (14) | 0.0536 (14) | −0.0032 (12) | 0.0062 (12) | −0.0068 (12) |
O5 | 0.0446 (15) | 0.0613 (17) | 0.0701 (17) | −0.0003 (13) | 0.0172 (13) | 0.0031 (13) |
O6 | 0.0755 (19) | 0.0727 (19) | 0.0588 (17) | −0.0110 (15) | 0.0214 (14) | −0.0113 (14) |
N11 | 0.0368 (18) | 0.064 (2) | 0.105 (3) | 0.0092 (17) | −0.0115 (17) | −0.022 (2) |
N13 | 0.0360 (16) | 0.0407 (17) | 0.0551 (18) | −0.0030 (13) | 0.0009 (13) | −0.0087 (14) |
N21 | 0.066 (2) | 0.0324 (17) | 0.081 (2) | −0.0174 (15) | 0.0162 (18) | −0.0103 (17) |
N23 | 0.0456 (17) | 0.0367 (16) | 0.060 (2) | −0.0071 (13) | 0.0102 (14) | −0.0069 (14) |
C12 | 0.045 (2) | 0.051 (2) | 0.077 (3) | −0.0011 (19) | −0.0009 (19) | −0.016 (2) |
C14 | 0.048 (2) | 0.050 (3) | 0.128 (4) | 0.000 (2) | −0.002 (2) | −0.022 (3) |
C15 | 0.071 (3) | 0.049 (3) | 0.162 (5) | −0.004 (2) | −0.002 (3) | −0.030 (3) |
C16 | 0.089 (4) | 0.045 (3) | 0.133 (4) | 0.010 (3) | 0.009 (3) | −0.020 (3) |
C17 | 0.065 (3) | 0.061 (3) | 0.104 (4) | 0.020 (2) | −0.002 (3) | −0.014 (3) |
C18 | 0.049 (2) | 0.052 (2) | 0.066 (3) | 0.0072 (19) | 0.0025 (19) | −0.014 (2) |
C19 | 0.043 (2) | 0.042 (2) | 0.060 (2) | 0.0027 (16) | 0.0087 (17) | −0.0096 (18) |
C22 | 0.056 (2) | 0.044 (2) | 0.065 (2) | −0.0133 (18) | 0.0130 (19) | −0.0136 (19) |
C24 | 0.065 (3) | 0.042 (2) | 0.066 (3) | −0.0055 (19) | 0.011 (2) | −0.006 (2) |
C25 | 0.084 (3) | 0.075 (3) | 0.058 (3) | −0.014 (3) | 0.011 (2) | −0.010 (2) |
C26 | 0.084 (3) | 0.081 (3) | 0.066 (3) | −0.005 (3) | 0.016 (2) | 0.014 (3) |
C27 | 0.073 (3) | 0.053 (3) | 0.081 (3) | −0.008 (2) | 0.018 (2) | 0.013 (2) |
C28 | 0.044 (2) | 0.038 (2) | 0.064 (3) | −0.0006 (16) | 0.0070 (18) | −0.0015 (19) |
C29 | 0.0387 (19) | 0.0343 (19) | 0.061 (2) | −0.0006 (15) | 0.0069 (17) | −0.0004 (17) |
C31 | 0.044 (2) | 0.040 (2) | 0.044 (2) | −0.0087 (16) | 0.0119 (16) | −0.0070 (16) |
C32 | 0.0393 (19) | 0.0360 (19) | 0.044 (2) | −0.0078 (15) | 0.0103 (15) | −0.0040 (15) |
C33 | 0.056 (2) | 0.0303 (19) | 0.085 (3) | 0.0006 (17) | −0.011 (2) | −0.0004 (19) |
C34 | 0.056 (2) | 0.048 (2) | 0.096 (3) | −0.001 (2) | −0.029 (2) | 0.003 (2) |
C35 | 0.042 (2) | 0.039 (2) | 0.058 (2) | −0.0071 (16) | 0.0017 (17) | −0.0069 (17) |
C36 | 0.050 (2) | 0.0301 (19) | 0.081 (3) | −0.0016 (16) | −0.0023 (19) | 0.0006 (18) |
C37 | 0.040 (2) | 0.044 (2) | 0.080 (3) | −0.0025 (17) | −0.0122 (18) | −0.004 (2) |
C41 | 0.047 (2) | 0.0351 (19) | 0.057 (2) | 0.0081 (17) | 0.0090 (18) | 0.0026 (17) |
C42 | 0.0394 (19) | 0.0337 (18) | 0.053 (2) | 0.0036 (15) | 0.0032 (16) | 0.0018 (16) |
C43 | 0.044 (2) | 0.041 (2) | 0.061 (2) | −0.0042 (16) | 0.0063 (18) | −0.0027 (18) |
C44 | 0.058 (2) | 0.044 (2) | 0.055 (2) | −0.0060 (18) | 0.0017 (19) | −0.0092 (18) |
C45 | 0.058 (2) | 0.043 (2) | 0.050 (2) | 0.0027 (18) | 0.0100 (18) | 0.0033 (18) |
C46 | 0.045 (2) | 0.051 (2) | 0.060 (2) | −0.0042 (18) | 0.0118 (18) | −0.0001 (19) |
C47 | 0.046 (2) | 0.051 (2) | 0.056 (2) | −0.0022 (18) | 0.0038 (18) | −0.0042 (18) |
O1W | 0.21 (2) | 0.21 (2) | 0.123 (15) | −0.049 (15) | −0.017 (16) | 0.088 (15) |
Geometric parameters (Å, º) top
Co—O1 | 1.970 (2) | C24—C25 | 1.365 (5) |
Co—O4 | 1.993 (2) | C24—C29 | 1.383 (5) |
Co—O5 | 2.561 (3) | C24—H24 | 0.9300 |
Co—N13 | 2.026 (3) | C25—C26 | 1.390 (6) |
Co—N23 | 2.013 (3) | C25—H25 | 0.9300 |
Co—O2 | 3.227 (3) | C26—C27 | 1.369 (6) |
O1—C31 | 1.269 (4) | C26—H26 | 0.9300 |
O2—C31 | 1.252 (4) | C27—C28 | 1.380 (5) |
O3—C35 | 1.371 (4) | C27—H27 | 0.9300 |
O3—H3A | 0.8637 | C28—C29 | 1.399 (5) |
O4—C41 | 1.298 (4) | C31—C32 | 1.489 (4) |
O5—C41 | 1.228 (4) | C32—C33 | 1.370 (4) |
O6—C45 | 1.359 (4) | C32—C37 | 1.374 (4) |
O6—H6A | 0.9231 | C33—C34 | 1.365 (5) |
N11—C12 | 1.335 (4) | C33—H33 | 0.9300 |
N11—C18 | 1.376 (5) | C34—C35 | 1.367 (5) |
N11—H11 | 0.8600 | C34—H34 | 0.9300 |
N13—C12 | 1.311 (4) | C35—C36 | 1.353 (5) |
N13—C19 | 1.400 (4) | C36—C37 | 1.380 (5) |
N21—C22 | 1.333 (4) | C36—H36 | 0.9300 |
N21—C28 | 1.377 (4) | C37—H37 | 0.9300 |
N21—H21 | 0.8600 | C41—C42 | 1.484 (5) |
N23—C22 | 1.320 (4) | C42—C47 | 1.383 (5) |
N23—C29 | 1.395 (4) | C42—C43 | 1.390 (5) |
C12—H12 | 0.9300 | C43—C44 | 1.375 (5) |
C14—C19 | 1.374 (5) | C43—H43 | 0.9300 |
C14—C15 | 1.375 (5) | C44—C45 | 1.381 (5) |
C14—H14 | 0.9300 | C44—H44 | 0.9300 |
C15—C16 | 1.376 (6) | C45—C46 | 1.383 (5) |
C15—H15 | 0.9300 | C46—C47 | 1.368 (5) |
C16—C17 | 1.351 (6) | C46—H46 | 0.9300 |
C16—H16 | 0.9300 | C47—H47 | 0.9300 |
C17—C18 | 1.379 (5) | O1W—O1Wi | 1.63 (4) |
C17—H17 | 0.9300 | O1W—H1A | 0.9808 |
C18—C19 | 1.390 (5) | O1W—H1B | 0.9387 |
C22—H22 | 0.9300 | | |
| | | |
O1—Co—O4 | 101.13 (10) | C27—C26—H26 | 119.5 |
O1—Co—O5 | 157.27 (10) | C25—C26—H26 | 119.5 |
O1—Co—N13 | 101.91 (11) | C26—C27—C28 | 117.2 (4) |
O1—Co—N23 | 110.53 (11) | C26—C27—H27 | 121.4 |
O4—Co—O5 | 56.20 (9) | C28—C27—H27 | 121.4 |
O4—Co—N13 | 112.23 (11) | N21—C28—C27 | 133.1 (4) |
O4—Co—N23 | 121.29 (11) | N21—C28—C29 | 105.2 (3) |
O5—Co—N13 | 89.90 (9) | C27—C28—C29 | 121.7 (4) |
O5—Co—N23 | 83.52 (10) | C24—C29—N23 | 130.7 (3) |
N13—Co—N23 | 107.89 (12) | C24—C29—C28 | 120.6 (4) |
C31—O1—Co | 127.7 (2) | N23—C29—C28 | 108.8 (3) |
C35—O3—H3A | 110.1 | O2—C31—O1 | 123.6 (3) |
C41—O4—Co | 103.5 (2) | O2—C31—C32 | 119.7 (3) |
C45—O6—H6A | 105.6 | O1—C31—C32 | 116.7 (3) |
C12—N11—C18 | 108.5 (3) | C33—C32—C37 | 117.1 (3) |
C12—N11—H11 | 125.8 | C33—C32—C31 | 122.2 (3) |
C18—N11—H11 | 125.8 | C37—C32—C31 | 120.6 (3) |
C12—N13—C19 | 105.4 (3) | C34—C33—C32 | 121.3 (3) |
C12—N13—Co | 123.8 (2) | C34—C33—H33 | 119.4 |
C19—N13—Co | 130.6 (2) | C32—C33—H33 | 119.4 |
C22—N21—C28 | 108.0 (3) | C33—C34—C35 | 120.5 (3) |
C22—N21—H21 | 126.0 | C33—C34—H34 | 119.7 |
C28—N21—H21 | 126.0 | C35—C34—H34 | 119.7 |
C22—N23—C29 | 105.2 (3) | C36—C35—C34 | 119.7 (3) |
C22—N23—Co | 128.5 (3) | C36—C35—O3 | 121.0 (3) |
C29—N23—Co | 126.3 (2) | C34—C35—O3 | 119.3 (3) |
N13—C12—N11 | 112.3 (3) | C35—C36—C37 | 119.2 (3) |
N13—C12—H12 | 123.8 | C35—C36—H36 | 120.4 |
N11—C12—H12 | 123.8 | C37—C36—H36 | 120.4 |
C19—C14—C15 | 117.7 (4) | C32—C37—C36 | 122.0 (3) |
C19—C14—H14 | 121.2 | C32—C37—H37 | 119.0 |
C15—C14—H14 | 121.2 | C36—C37—H37 | 119.0 |
C14—C15—C16 | 121.9 (4) | O5—C41—O4 | 121.3 (3) |
C14—C15—H15 | 119.1 | O5—C41—C42 | 121.6 (3) |
C16—C15—H15 | 119.1 | O4—C41—C42 | 117.0 (3) |
C17—C16—C15 | 121.3 (4) | C47—C42—C43 | 117.7 (3) |
C17—C16—H16 | 119.4 | C47—C42—C41 | 121.4 (3) |
C15—C16—H16 | 119.4 | C43—C42—C41 | 120.9 (3) |
C16—C17—C18 | 117.4 (4) | C44—C43—C42 | 121.0 (3) |
C16—C17—H17 | 121.3 | C44—C43—H43 | 119.5 |
C18—C17—H17 | 121.3 | C42—C43—H43 | 119.5 |
N11—C18—C17 | 132.9 (4) | C43—C44—C45 | 120.0 (3) |
N11—C18—C19 | 104.9 (3) | C43—C44—H44 | 120.0 |
C17—C18—C19 | 122.2 (4) | C45—C44—H44 | 120.0 |
C14—C19—C18 | 119.6 (3) | O6—C45—C44 | 117.7 (3) |
C14—C19—N13 | 131.5 (3) | O6—C45—C46 | 122.4 (3) |
C18—C19—N13 | 108.9 (3) | C44—C45—C46 | 119.9 (4) |
N23—C22—N21 | 112.8 (3) | C47—C46—C45 | 119.3 (3) |
N23—C22—H22 | 123.6 | C47—C46—H46 | 120.4 |
N21—C22—H22 | 123.6 | C45—C46—H46 | 120.4 |
C25—C24—C29 | 117.1 (4) | C46—C47—C42 | 122.2 (3) |
C25—C24—H24 | 121.4 | C46—C47—H47 | 118.9 |
C29—C24—H24 | 121.4 | C42—C47—H47 | 118.9 |
C24—C25—C26 | 122.4 (4) | O1Wi—O1W—H1A | 87.1 |
C24—C25—H25 | 118.8 | O1Wi—O1W—H1B | 33.2 |
C26—C25—H25 | 118.8 | H1A—O1W—H1B | 100.9 |
C27—C26—C25 | 121.1 (4) | | |
Symmetry code: (i) −x+1, y, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O2 | 0.98 | 2.36 | 3.339 (19) | 177 |
O3—H3A···O4ii | 0.86 | 1.89 | 2.730 (4) | 164 |
O6—H6A···O2iii | 0.92 | 1.81 | 2.724 (4) | 170 |
N11—H11···O3iv | 0.86 | 2.06 | 2.913 (4) | 174 |
N21—H21···O2v | 0.86 | 1.95 | 2.806 (4) | 172 |
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) −x+1, y, −z+3/2; (iv) x+1, −y+1, z+1/2; (v) −x+3/2, −y+3/2, −z+1. |
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