Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111002412/gw5010sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768111002412/gw5010Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768111002412/gw5010IIsup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768111002412/gw5010sup4.pdf |
CCDC references: 822663; 822664
For both compounds, data collection: KappaCCD Server Software (Nonius, 1997); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: Volkov et al., (2006); molecular graphics: PLATON (Spek, 2003); ORTEP-3 for Windows (Farrugia, 1997); Mercury (Version 1.4; Macrae et al., 2006); software used to prepare material for publication: Volkov et al., (2006).
C4H4N2O3·CH4N2O | F(000) = 392 |
Mr = 188.15 | Dx = 1.644 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 7.8123 (1) Å | Cell parameters from 6744 reflections |
b = 6.9384 (1) Å | θ = 1.0–47.6° |
c = 14.1179 (3) Å | µ = 0.14 mm−1 |
β = 96.727 (1)° | T = 100 K |
V = 759.99 (2) Å3 | Plate, pale yellow |
Z = 4 | 0.45 × 0.37 × 0.05 mm |
KappaCCD diffractometer | 7049 independent reflections |
Radiation source: fine focus sealed tube | 5793 reflections with > 2/s(I) |
Horizontally mounted graphite crystal monochromator | Rint = 0.029 |
Detector resolution: 9 pixels mm-1 | θmax = 47.6° |
ω scans atχ=55° | h = −16→16 |
Absorption correction: multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) | k = 0→14 |
Tmin = 0.939, Tmax = 0.993 | l = 0→28 |
13521 measured reflections |
Refinement on F | 276 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.029 | w1 = 1/[s2(Fo)] |
S = 1.36 | (Δ/σ)max = 0.001 |
5793 reflections | Δρmin = −0.44 e Å−3 |
C4H4N2O3·CH4N2O | V = 759.99 (2) Å3 |
Mr = 188.15 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 7.8123 (1) Å | µ = 0.14 mm−1 |
b = 6.9384 (1) Å | T = 100 K |
c = 14.1179 (3) Å | 0.45 × 0.37 × 0.05 mm |
β = 96.727 (1)° |
KappaCCD diffractometer | 7049 independent reflections |
Absorption correction: multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) | 5793 reflections with > 2/s(I) |
Tmin = 0.939, Tmax = 0.993 | Rint = 0.029 |
13521 measured reflections |
R[F2 > 2σ(F2)] = 0.036 | 276 parameters |
wR(F2) = 0.029 | 0 restraints |
S = 1.36 | H-atom parameters constrained |
5793 reflections | Δρmin = −0.44 e Å−3 |
x | y | z | Uiso*/Ueq | ||
O(2) | 0.12430 (3) | −0.26341 (4) | 0.58557 (2) | 0.015 | |
O(4) | 0.48066 (4) | 0.08484 (5) | 0.79397 (3) | 0.015 | |
O(6) | −0.07456 (5) | 0.31444 (5) | 0.67347 (3) | 0.017 | |
O(1) | 0.29486 (3) | 0.08165 (3) | 0.456716 (18) | 0.013 | |
N(1) | 0.02955 (4) | 0.03185 (4) | 0.62473 (2) | 0.011 | |
N(3) | 0.30929 (4) | −0.07636 (4) | 0.68093 (2) | 0.011 | |
N(2) | 0.49881 (4) | 0.26216 (5) | 0.54367 (3) | 0.015 | |
N(4) | 0.22515 (4) | 0.38318 (5) | 0.50054 (3) | 0.016 | |
C(2) | 0.15181 (5) | −0.11043 (5) | 0.62796 (3) | 0.011 | |
C(4) | 0.04467 (4) | 0.20053 (5) | 0.67655 (2) | 0.011 | |
C(5) | 0.21388 (5) | 0.23512 (6) | 0.73637 (3) | 0.013 | |
C(6) | 0.34490 (4) | 0.07729 (5) | 0.74016 (2) | 0.011 | |
C(1) | 0.33815 (5) | 0.23719 (6) | 0.49898 (3) | 0.011 | |
H(5A) | 0.27128 | 0.365152 | 0.710028 | 0.028 | |
H(5B) | 0.187412 | 0.26475 | 0.809216 | 0.03 | |
H(1) | −0.08065 | 0.01112 | 0.581024 | 0.027 | |
H(3) | 0.404729 | −0.172295 | 0.675519 | 0.027 | |
H(2A) | 0.58414 | 0.152843 | 0.544491 | 0.028 | |
H(2B) | 0.528515 | 0.382294 | 0.58242 | 0.028 | |
H(4A) | 0.104336 | 0.362376 | 0.468322 | 0.029 | |
H(4B) | 0.259089 | 0.511527 | 0.530696 | 0.029 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O(2) | 0.01248 (11) | 0.01123 (10) | 0.02163 (13) | 0.00070 (8) | −0.00226 (9) | −0.00558 (9) |
O(4) | 0.01188 (12) | 0.01416 (14) | 0.01718 (14) | −0.00012 (10) | −0.00458 (11) | −0.00083 (12) |
O(6) | 0.01454 (12) | 0.01655 (13) | 0.01823 (14) | 0.00623 (11) | −0.00060 (12) | −0.00408 (13) |
O(1) | 0.01118 (9) | 0.01031 (9) | 0.01697 (10) | 0.00058 (7) | −0.00200 (7) | −0.00383 (8) |
N(1) | 0.00865 (10) | 0.01036 (10) | 0.01265 (11) | 0.00111 (8) | −0.00087 (8) | −0.00128 (9) |
N(3) | 0.00884 (10) | 0.01020 (10) | 0.01395 (11) | 0.00059 (8) | −0.00132 (8) | −0.00117 (9) |
N(2) | 0.01129 (11) | 0.01203 (12) | 0.02002 (14) | 0.00025 (9) | −0.00378 (10) | −0.00350 (10) |
N(4) | 0.01182 (12) | 0.01090 (11) | 0.02412 (15) | 0.00212 (9) | −0.00076 (11) | −0.00458 (11) |
C(2) | 0.00889 (12) | 0.00917 (12) | 0.01295 (14) | 0.00046 (10) | −0.00078 (11) | −0.00176 (12) |
C(4) | 0.01063 (12) | 0.01158 (12) | 0.01139 (12) | 0.00242 (10) | 0.00036 (10) | −0.00141 (10) |
C(5) | 0.01247 (14) | 0.01319 (13) | 0.01322 (14) | 0.00170 (11) | −0.00170 (11) | −0.00398 (11) |
C(6) | 0.00951 (12) | 0.01098 (11) | 0.01140 (12) | 0.00013 (9) | −0.00147 (10) | −0.00050 (10) |
C(1) | 0.00967 (13) | 0.00903 (13) | 0.01259 (15) | 0.00008 (10) | −0.00042 (12) | −0.00137 (12) |
H(5A) | 0.026908 | 0.021576 | 0.035402 | −0.005379 | 0.001711 | 0.005472 |
H(5B) | 0.032375 | 0.038144 | 0.018682 | 0.004802 | 0.003065 | −0.002701 |
H(1) | 0.019802 | 0.027144 | 0.032159 | −0.001904 | −0.008677 | −0.000684 |
H(3) | 0.018988 | 0.023462 | 0.036213 | 0.003212 | −0.000789 | −0.005105 |
H(2A) | 0.022482 | 0.022128 | 0.038 | 0.005601 | −0.00421 | −0.005499 |
H(2B) | 0.025769 | 0.021116 | 0.035475 | −0.000336 | −0.005216 | −0.009448 |
H(4A) | 0.018756 | 0.025377 | 0.041203 | 0.001406 | −0.004512 | −0.006716 |
H(4B) | 0.02568 | 0.018772 | 0.04142 | 0.00056 | −0.001842 | −0.009378 |
O(2)—C(2) | 1.2250 (4) | N(2)—C(1) | 1.3483 (5) |
O(4)—C(6) | 1.2312 (4) | N(2)—H(2A) | 1.0090 |
O(6)—C(4) | 1.2185 (5) | N(2)—H(2B) | 1.0090 |
O(1)—C(1) | 1.2601 (4) | N(4)—C(1) | 1.3455 (5) |
N(1)—C(2) | 1.3706 (5) | N(4)—H(4A) | 1.0090 |
N(1)—C(4) | 1.3780 (4) | N(4)—H(4B) | 1.0090 |
N(1)—H(1) | 1.0090 | C(4)—C(5) | 1.5023 (5) |
N(3)—C(2) | 1.3832 (5) | C(5)—C(6) | 1.4956 (5) |
N(3)—C(6) | 1.3634 (5) | C(5)—H(5A) | 1.0920 |
N(3)—H(3) | 1.0090 | C(5)—H(5B) | 1.0920 |
C(2)—N(1)—C(4) | 125.31 (3) | C(4)—C(5)—C(6) | 117.17 (3) |
C(2)—N(3)—C(6) | 124.74 (3) | O(4)—C(6)—N(3) | 120.71 (3) |
O(2)—C(2)—N(1) | 121.74 (3) | O(4)—C(6)—C(5) | 121.83 (3) |
O(2)—C(2)—N(3) | 120.41 (3) | N(3)—C(6)—C(5) | 117.45 (3) |
N(1)—C(2)—N(3) | 117.85 (3) | O(1)—C(1)—N(2) | 121.01 (3) |
O(6)—C(4)—N(1) | 120.95 (3) | O(1)—C(1)—N(4) | 120.82 (4) |
O(6)—C(4)—C(5) | 122.35 (3) | N(2)—C(1)—N(4) | 118.17 (3) |
N(1)—C(4)—C(5) | 116.69 (3) |
C4H4N2O3·CH4N2O | F(000) = 392 |
Mr = 188.15 | Dx = 1.588 Mg m−3 |
Monoclinic, Cc | Mo Kα radiation, λ = 0.71073 Å |
a = 16.0474 (5) Å | Cell parameters from 3979 reflections |
b = 5.0280 (2) Å | θ = 1.0–53.9° |
c = 10.3879 (3) Å | µ = 0.14 mm−1 |
β = 110.093 (2)° | T = 100 K |
V = 787.15 (5) Å3 | Block, colourless |
Z = 4 | 0.35 × 0.32 × 0.15 mm |
KappaCCD diffractometer | 6342 independent reflections |
Radiation source: fine focus sealed tube | 5464 reflections with > 2/s(I) |
Horizontally mounted graphite crystal monochromator | Rint = 0.042 |
Detector resolution: 9 pixels mm-1 | θmax = 52.5° |
ω scans atχ=55° | h = −36→33 |
Absorption correction: multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) | k = 0→11 |
Tmin = 0.953, Tmax = 0.980 | l = 0→23 |
6342 measured reflections |
Refinement on F | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.038 | w1 = 1/[s2(Fo)] |
wR(F2) = 0.027 | (Δ/σ)max = 0.00001 |
S = 1.04 | Δρmax = 0.30 e Å−3 |
3775 reflections | Δρmin = −0.36 e Å−3 |
274 parameters |
C4H4N2O3·CH4N2O | V = 787.15 (5) Å3 |
Mr = 188.15 | Z = 4 |
Monoclinic, Cc | Mo Kα radiation |
a = 16.0474 (5) Å | µ = 0.14 mm−1 |
b = 5.0280 (2) Å | T = 100 K |
c = 10.3879 (3) Å | 0.35 × 0.32 × 0.15 mm |
β = 110.093 (2)° |
KappaCCD diffractometer | 6342 independent reflections |
Absorption correction: multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) | 5464 reflections with > 2/s(I) |
Tmin = 0.953, Tmax = 0.980 | Rint = 0.042 |
6342 measured reflections |
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.027 | H-atom parameters constrained |
S = 1.04 | Δρmax = 0.30 e Å−3 |
3775 reflections | Δρmin = −0.36 e Å−3 |
274 parameters |
x | y | z | Uiso*/Ueq | ||
O(2) | 0.061746 (4) | 0.04543 (18) | 0.510092 (6) | 0.018 | |
O(4) | −0.17166 (8) | 0.60643 (16) | 0.42353 (11) | 0.018 | |
O(6) | −0.16920 (7) | −0.09264 (15) | 0.11890 (10) | 0.017 | |
O(1) | 0.02613 (8) | 0.54577 (16) | 0.23956 (11) | 0.015 | |
N(1) | −0.05186 (8) | −0.01028 (13) | 0.30905 (11) | 0.014 | |
N(3) | −0.05419 (8) | 0.33131 (14) | 0.46342 (10) | 0.014 | |
N(2) | 0.14407 (8) | 0.27632 (18) | 0.26165 (12) | 0.02 | |
N(4) | 0.15747 (9) | 0.62610 (16) | 0.41011 (11) | 0.02 | |
C(2) | −0.01091 (8) | 0.11902 (14) | 0.43125 (10) | 0.013 | |
C(4) | −0.13599 (7) | 0.42476 (13) | 0.38339 (10) | 0.013 | |
C(5) | −0.17735 (8) | 0.30042 (14) | 0.24419 (11) | 0.015 | |
C(6) | −0.13438 (8) | 0.05101 (14) | 0.21783 (10) | 0.013 | |
C(1) | 0.10629 (8) | 0.48377 (15) | 0.30219 (11) | 0.013 | |
H(1) | −0.020451 | −0.167473 | 0.286118 | 0.03 | |
H(3) | −0.026827 | 0.424738 | 0.55419 | 0.03 | |
H(5A) | −0.246368 | 0.258451 | 0.232305 | 0.032 | |
H(5B) | −0.180054 | 0.451748 | 0.167452 | 0.031 | |
H(2A) | 0.104982 | 0.166832 | 0.182503 | 0.033 | |
H(2B) | 0.207184 | 0.227934 | 0.31752 | 0.033 | |
H(4A) | 0.129646 | 0.778832 | 0.443717 | 0.034 | |
H(4B) | 0.220377 | 0.571071 | 0.463401 | 0.034 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O(2) | 0.0150 (3) | 0.0210 (3) | 0.0145 (3) | 0.0050 (3) | 0.0003 (2) | −0.0006 (2) |
O(4) | 0.0183 (3) | 0.0177 (3) | 0.0175 (2) | 0.0049 (2) | 0.0048 (2) | −0.0028 (2) |
O(6) | 0.0165 (3) | 0.0154 (2) | 0.0162 (2) | 0.0003 (2) | 0.00021 (18) | −0.0038 (2) |
O(1) | 0.0131 (3) | 0.0159 (3) | 0.0131 (2) | 0.0022 (2) | 0.00188 (19) | 0.0000 (2) |
N(1) | 0.0128 (2) | 0.0135 (2) | 0.01361 (19) | 0.00153 (18) | 0.00198 (16) | −0.00133 (17) |
N(3) | 0.0137 (2) | 0.0156 (2) | 0.01147 (19) | 0.00227 (18) | 0.00307 (16) | −0.00102 (17) |
N(2) | 0.0163 (3) | 0.0215 (3) | 0.0182 (3) | 0.0056 (2) | 0.0019 (2) | −0.0043 (2) |
N(4) | 0.0153 (3) | 0.0204 (3) | 0.0184 (3) | 0.0027 (2) | −0.0009 (2) | −0.0049 (2) |
C(2) | 0.0128 (3) | 0.0141 (3) | 0.0115 (2) | 0.0020 (2) | 0.0026 (2) | 0.0000 (2) |
C(4) | 0.0132 (2) | 0.0132 (2) | 0.0127 (2) | 0.00215 (19) | 0.00363 (17) | −0.00033 (18) |
C(5) | 0.0144 (3) | 0.0146 (3) | 0.0135 (2) | 0.0022 (2) | 0.00165 (19) | −0.0005 (2) |
C(6) | 0.0127 (2) | 0.0124 (2) | 0.0126 (2) | 0.00072 (18) | 0.00231 (18) | −0.00065 (18) |
C(1) | 0.0127 (3) | 0.0135 (3) | 0.0122 (2) | 0.0016 (2) | 0.00261 (18) | 0.0009 (2) |
H(1) | 0.027264 | 0.028103 | 0.031217 | −0.00293 | 0.006909 | 0.004931 |
H(3) | 0.030594 | 0.033791 | 0.020333 | −0.004102 | 0.002363 | −0.000401 |
H(5A) | 0.021015 | 0.033998 | 0.038867 | −0.001317 | 0.007217 | −0.003834 |
H(5B) | 0.039948 | 0.026232 | 0.025037 | 0.007188 | 0.008898 | −0.000781 |
H(2A) | 0.029022 | 0.035374 | 0.029408 | −0.0004 | 0.002507 | −0.005567 |
H(2B) | 0.023545 | 0.037493 | 0.032703 | 0.004348 | 0.002053 | −0.001108 |
H(4A) | 0.029525 | 0.031256 | 0.034693 | −0.001803 | 0.004004 | −0.001132 |
H(4B) | 0.022893 | 0.036143 | 0.033622 | 0.001431 | −0.000934 | −0.001598 |
O(2)—C(2) | 1.2292 (11) | N(2)—C(1) | 1.3447 (11) |
O(4)—C(4) | 1.2247 (9) | N(2)—H(2A) | 1.0090 |
O(6)—C(6) | 1.2229 (9) | N(2)—H(2B) | 1.0090 |
O(1)—C(1) | 1.2649 (10) | N(4)—C(1) | 1.3457 (10) |
N(1)—C(2) | 1.3757 (9) | N(4)—H(4A) | 1.0090 |
N(1)—C(6) | 1.3726 (9) | N(4)—H(4B) | 1.0090 |
N(1)—H(1) | 1.0090 | C(4)—C(5) | 1.5043 (9) |
N(3)—C(2) | 1.3758 (10) | C(5)—C(6) | 1.5010 (10) |
N(3)—C(4) | 1.3729 (9) | C(5)—H(5A) | 1.0920 |
N(3)—H(3) | 1.0090 | C(5)—H(5B) | 1.0920 |
C(2)—N(1)—C(6) | 124.93 (6) | C(4)—C(5)—C(6) | 116.35 (6) |
C(2)—N(3)—C(4) | 125.16 (6) | O(6)—C(6)—N(1) | 120.10 (7) |
O(2)—C(2)—N(1) | 121.04 (7) | O(6)—C(6)—C(5) | 122.74 (7) |
O(2)—C(2)—N(3) | 120.94 (7) | N(1)—C(6)—C(5) | 117.15 (6) |
N(1)—C(2)—N(3) | 118.02 (7) | O(1)—C(1)—N(2) | 121.22 (7) |
O(4)—C(4)—N(3) | 120.70 (7) | O(1)—C(1)—N(4) | 121.28 (7) |
O(4)—C(4)—C(5) | 122.26 (7) | N(2)—C(1)—N(4) | 117.49 (7) |
N(3)—C(4)—C(5) | 117.01 (6) |
Experimental details
(I) | (II) | |
Crystal data | ||
Chemical formula | C4H4N2O3·CH4N2O | C4H4N2O3·CH4N2O |
Mr | 188.15 | 188.15 |
Crystal system, space group | Monoclinic, P21/c | Monoclinic, Cc |
Temperature (K) | 100 | 100 |
a, b, c (Å) | 7.8123 (1), 6.9384 (1), 14.1179 (3) | 16.0474 (5), 5.0280 (2), 10.3879 (3) |
β (°) | 96.727 (1) | 110.093 (2) |
V (Å3) | 759.99 (2) | 787.15 (5) |
Z | 4 | 4 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 0.14 | 0.14 |
Crystal size (mm) | 0.45 × 0.37 × 0.05 | 0.35 × 0.32 × 0.15 |
Data collection | ||
Diffractometer | KappaCCD diffractometer | KappaCCD diffractometer |
Absorption correction | Multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) |
Tmin, Tmax | 0.939, 0.993 | 0.953, 0.980 |
No. of measured, independent and observed [ > 2/s(I)] reflections | 13521, 7049, 5793 | 6342, 6342, 5464 |
Rint | 0.029 | 0.042 |
(sin θ/λ)max (Å−1) | 1.039 | 1.116 |
Refinement | ||
R[F2 > 2σ(F2)], wR(F2), S | 0.036, 0.029, 1.36 | 0.038, 0.027, 1.04 |
No. of reflections | 5793 | 3775 |
No. of parameters | 276 | 274 |
H-atom treatment | H-atom parameters constrained | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | ?, −0.44 | 0.30, −0.36 |
Computer programs: KappaCCD Server Software (Nonius, 1997), DENZO-SMN (Otwinowski & Minor, 1997), HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997), SIR92 (Altomare et al., 1994), Volkov et al., (2006), PLATON (Spek, 2003); ORTEP-3 for Windows (Farrugia, 1997); Mercury (Version 1.4; Macrae et al., 2006).
O(2)—C(2) | 1.2250 (4) | N(2)—C(1) | 1.3483 (5) |
O(4)—C(6) | 1.2312 (4) | N(2)—H(2A) | 1.0090 |
O(6)—C(4) | 1.2185 (5) | N(2)—H(2B) | 1.0090 |
O(1)—C(1) | 1.2601 (4) | N(4)—C(1) | 1.3455 (5) |
N(1)—C(2) | 1.3706 (5) | N(4)—H(4A) | 1.0090 |
N(1)—C(4) | 1.3780 (4) | N(4)—H(4B) | 1.0090 |
N(1)—H(1) | 1.0090 | C(4)—C(5) | 1.5023 (5) |
N(3)—C(2) | 1.3832 (5) | C(5)—C(6) | 1.4956 (5) |
N(3)—C(6) | 1.3634 (5) | C(5)—H(5A) | 1.0920 |
N(3)—H(3) | 1.0090 | C(5)—H(5B) | 1.0920 |
C(2)—N(1)—C(4) | 125.31 (3) | C(4)—C(5)—C(6) | 117.17 (3) |
C(2)—N(3)—C(6) | 124.74 (3) | O(4)—C(6)—N(3) | 120.71 (3) |
O(2)—C(2)—N(1) | 121.74 (3) | O(4)—C(6)—C(5) | 121.83 (3) |
O(2)—C(2)—N(3) | 120.41 (3) | N(3)—C(6)—C(5) | 117.45 (3) |
N(1)—C(2)—N(3) | 117.85 (3) | O(1)—C(1)—N(2) | 121.01 (3) |
O(6)—C(4)—N(1) | 120.95 (3) | O(1)—C(1)—N(4) | 120.82 (4) |
O(6)—C(4)—C(5) | 122.35 (3) | N(2)—C(1)—N(4) | 118.17 (3) |
N(1)—C(4)—C(5) | 116.69 (3) |
O(2)—C(2) | 1.2292 (11) | N(2)—C(1) | 1.3447 (11) |
O(4)—C(4) | 1.2247 (9) | N(2)—H(2A) | 1.0090 |
O(6)—C(6) | 1.2229 (9) | N(2)—H(2B) | 1.0090 |
O(1)—C(1) | 1.2649 (10) | N(4)—C(1) | 1.3457 (10) |
N(1)—C(2) | 1.3757 (9) | N(4)—H(4A) | 1.0090 |
N(1)—C(6) | 1.3726 (9) | N(4)—H(4B) | 1.0090 |
N(1)—H(1) | 1.0090 | C(4)—C(5) | 1.5043 (9) |
N(3)—C(2) | 1.3758 (10) | C(5)—C(6) | 1.5010 (10) |
N(3)—C(4) | 1.3729 (9) | C(5)—H(5A) | 1.0920 |
N(3)—H(3) | 1.0090 | C(5)—H(5B) | 1.0920 |
C(2)—N(1)—C(6) | 124.93 (6) | C(4)—C(5)—C(6) | 116.35 (6) |
C(2)—N(3)—C(4) | 125.16 (6) | O(6)—C(6)—N(1) | 120.10 (7) |
O(2)—C(2)—N(1) | 121.04 (7) | O(6)—C(6)—C(5) | 122.74 (7) |
O(2)—C(2)—N(3) | 120.94 (7) | N(1)—C(6)—C(5) | 117.15 (6) |
N(1)—C(2)—N(3) | 118.02 (7) | O(1)—C(1)—N(2) | 121.22 (7) |
O(4)—C(4)—N(3) | 120.70 (7) | O(1)—C(1)—N(4) | 121.28 (7) |
O(4)—C(4)—C(5) | 122.26 (7) | N(2)—C(1)—N(4) | 117.49 (7) |
N(3)—C(4)—C(5) | 117.01 (6) |
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- Purchase subscription
- Reduced-price subscriptions
- If you have already subscribed, you may need to register