Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807004588/hg2178sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807004588/hg2178Isup2.hkl |
CCDC reference: 640356
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- R factor = 0.042
- wR factor = 0.110
- Data-to-parameter ratio = 15.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C10
Alert level C PLAT213_ALERT_2_C Atom F12 has ADP max/min Ratio ............. 3.50 prola
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Ti2(C5HF6O2)4(C12H8O2)O] | F(000) = 2208 |
Mr = 1124.22 | Dx = 1.887 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 4854 reflections |
a = 20.742 (2) Å | θ = 2.6–28.1° |
b = 8.5997 (12) Å | µ = 0.58 mm−1 |
c = 23.463 (3) Å | T = 100 K |
β = 108.969 (4)° | Needle, red |
V = 3957.9 (8) Å3 | 0.46 × 0.16 × 0.14 mm |
Z = 4 |
Bruker X8 APEXII 4K KappaCCD diffractometer | 4902 independent reflections |
Radiation source: fine-focus sealed tube | 3851 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
Detector resolution: 512 pixels mm-1 | θmax = 28.3°, θmin = 2.1° |
ω and φ scans | h = −27→23 |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | k = −11→11 |
Tmin = 0.778, Tmax = 0.924 | l = −28→31 |
18134 measured reflections |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.042 | w = 1/[σ2(Fo2) + (0.0469P)2 + 8.6008P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.110 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 0.87 e Å−3 |
4902 reflections | Δρmin = −0.68 e Å−3 |
312 parameters |
Experimental. The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 20 s/frame. A total of 949 frames were collected with a frame width of 0.5° covering up to θ = 28.31° with 99.5% completeness accomplished. 1H NMR (CDCl3) monomer: δ 7.56 (d, 2H), 7.35 (t, 2H), 7.22 (t, 2H), 6.89 (d, 2H), 6.60 (s, 2H, hfaa H), dimer: 7.38–7.28 (m, 4H), 7.21–7.05 (m, 4H), 6.51 (s, 1H, hfaa H), 6.47 (s, 1H, hfaa H), 6.42 (s, 1H, hfaa H), 6.39 (s, 1H, hfaa H) at 50 °C. |
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. |
x | y | z | Uiso*/Ueq | ||
Ti1 | 0.021507 (18) | 0.71418 (5) | 0.186850 (17) | 0.01550 (11) | |
O1 | 0 | 0.7937 (3) | 0.25 | 0.0187 (4) | |
O2 | −0.00481 (7) | 0.51837 (19) | 0.18872 (7) | 0.0197 (3) | |
O3 | −0.06622 (7) | 0.76272 (18) | 0.12215 (7) | 0.0189 (3) | |
O4 | 0.04780 (7) | 0.93193 (19) | 0.16156 (7) | 0.0190 (3) | |
O5 | 0.06038 (7) | 0.6575 (2) | 0.11637 (7) | 0.0200 (3) | |
O6 | 0.11845 (7) | 0.6902 (2) | 0.23734 (7) | 0.0209 (3) | |
C1 | −0.15817 (11) | 0.8494 (3) | 0.04127 (11) | 0.0245 (5) | |
C2 | −0.08420 (10) | 0.8682 (3) | 0.08268 (10) | 0.0182 (4) | |
C3 | −0.04500 (11) | 0.9899 (3) | 0.07399 (10) | 0.0234 (5) | |
H3 | −0.0619 | 1.0569 | 0.0402 | 0.028* | |
C4 | 0.01965 (10) | 1.0128 (3) | 0.11543 (10) | 0.0188 (4) | |
C5 | 0.06330 (12) | 1.1475 (3) | 0.10572 (11) | 0.0272 (5) | |
C6 | 0.12949 (12) | 0.6138 (3) | 0.05621 (11) | 0.0250 (5) | |
C7 | 0.12026 (11) | 0.6328 (3) | 0.11825 (10) | 0.0200 (5) | |
C8 | 0.17793 (11) | 0.6260 (3) | 0.16968 (11) | 0.0288 (6) | |
H8 | 0.2212 | 0.6023 | 0.1662 | 0.035* | |
C9 | 0.17177 (10) | 0.6538 (3) | 0.22545 (10) | 0.0232 (5) | |
C10 | 0.23510 (11) | 0.6404 (4) | 0.28211 (11) | 0.0338 (6) | |
C11 | −0.04752 (10) | 0.3946 (3) | 0.18076 (10) | 0.0187 (4) | |
C12 | −0.10559 (11) | 0.3899 (3) | 0.12999 (10) | 0.0231 (5) | |
H12 | −0.1151 | 0.4725 | 0.1016 | 0.028* | |
C13 | −0.14924 (12) | 0.2641 (3) | 0.12121 (11) | 0.0262 (5) | |
H13 | −0.1894 | 0.2611 | 0.0871 | 0.031* | |
C14 | −0.13452 (11) | 0.1423 (3) | 0.16219 (11) | 0.0248 (5) | |
H14 | −0.1644 | 0.0556 | 0.1559 | 0.03* | |
C15 | −0.07616 (11) | 0.1470 (3) | 0.21230 (10) | 0.0198 (4) | |
H15 | −0.0664 | 0.0626 | 0.2399 | 0.024* | |
C16 | −0.03130 (10) | 0.2738 (3) | 0.22303 (9) | 0.0181 (4) | |
F1 | −0.16264 (8) | 0.7276 (2) | 0.00544 (8) | 0.0468 (5) | |
F2 | −0.19900 (7) | 0.8248 (2) | 0.07356 (7) | 0.0390 (4) | |
F3 | −0.18102 (7) | 0.9726 (2) | 0.00685 (7) | 0.0410 (4) | |
F4 | 0.03086 (9) | 1.2322 (2) | 0.05767 (9) | 0.0574 (6) | |
F5 | 0.11898 (8) | 1.0904 (2) | 0.09672 (7) | 0.0387 (4) | |
F6 | 0.08322 (8) | 1.24078 (18) | 0.15284 (7) | 0.0363 (4) | |
F7 | 0.08027 (8) | 0.5312 (2) | 0.01897 (7) | 0.0381 (4) | |
F8 | 0.18856 (7) | 0.5504 (2) | 0.05953 (7) | 0.0417 (4) | |
F9 | 0.12835 (10) | 0.7546 (2) | 0.03165 (8) | 0.0473 (5) | |
F10 | 0.24775 (10) | 0.7728 (3) | 0.31080 (10) | 0.0731 (7) | |
F11 | 0.22527 (9) | 0.5388 (3) | 0.31979 (10) | 0.0793 (8) | |
F12 | 0.28911 (8) | 0.5952 (4) | 0.26949 (8) | 0.0838 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.01379 (17) | 0.0171 (2) | 0.01523 (18) | 0.00061 (14) | 0.00423 (13) | 0.00141 (16) |
O1 | 0.0176 (9) | 0.0188 (11) | 0.0212 (10) | 0 | 0.0081 (8) | 0 |
O2 | 0.0221 (7) | 0.0184 (8) | 0.0177 (7) | 0.0006 (6) | 0.0054 (6) | 0.0013 (6) |
O3 | 0.0150 (6) | 0.0196 (8) | 0.0209 (8) | 0.0005 (6) | 0.0041 (6) | 0.0017 (6) |
O4 | 0.0172 (7) | 0.0202 (8) | 0.0188 (7) | −0.0009 (6) | 0.0049 (6) | 0.0027 (6) |
O5 | 0.0177 (7) | 0.0244 (8) | 0.0183 (7) | 0.0027 (6) | 0.0066 (6) | 0.0010 (7) |
O6 | 0.0156 (7) | 0.0286 (9) | 0.0173 (7) | 0.0013 (6) | 0.0038 (6) | 0.0013 (7) |
C1 | 0.0187 (10) | 0.0255 (12) | 0.0242 (11) | 0.0013 (9) | −0.0001 (8) | 0.0003 (10) |
C2 | 0.0149 (9) | 0.0210 (11) | 0.0176 (10) | 0.0024 (8) | 0.0036 (8) | −0.0004 (9) |
C3 | 0.0213 (10) | 0.0267 (13) | 0.0194 (11) | 0.0014 (9) | 0.0029 (8) | 0.0055 (10) |
C4 | 0.0189 (9) | 0.0188 (11) | 0.0204 (10) | 0.0006 (8) | 0.0087 (8) | 0.0017 (9) |
C5 | 0.0247 (11) | 0.0287 (13) | 0.0267 (12) | −0.0023 (10) | 0.0064 (9) | 0.0079 (11) |
C6 | 0.0261 (11) | 0.0277 (13) | 0.0238 (11) | 0.0048 (10) | 0.0115 (9) | 0.0005 (10) |
C7 | 0.0219 (10) | 0.0186 (11) | 0.0212 (11) | 0.0026 (8) | 0.0093 (8) | 0.0027 (9) |
C8 | 0.0164 (10) | 0.0469 (17) | 0.0235 (12) | 0.0059 (10) | 0.0070 (9) | 0.0017 (11) |
C9 | 0.0157 (9) | 0.0293 (13) | 0.0233 (11) | 0.0008 (9) | 0.0043 (8) | 0.0024 (10) |
C10 | 0.0168 (10) | 0.0576 (19) | 0.0241 (12) | 0.0031 (11) | 0.0028 (9) | 0.0014 (13) |
C11 | 0.0204 (9) | 0.0161 (11) | 0.0207 (10) | −0.0008 (8) | 0.0082 (8) | −0.0030 (9) |
C12 | 0.0255 (10) | 0.0221 (12) | 0.0192 (11) | 0.0030 (9) | 0.0039 (9) | 0.0000 (9) |
C13 | 0.0224 (10) | 0.0294 (13) | 0.0246 (12) | −0.0018 (9) | 0.0044 (9) | −0.0082 (10) |
C14 | 0.0226 (10) | 0.0238 (12) | 0.0298 (12) | −0.0052 (9) | 0.0110 (9) | −0.0092 (10) |
C15 | 0.0263 (10) | 0.0166 (11) | 0.0200 (10) | 0.0002 (9) | 0.0123 (9) | −0.0016 (9) |
C16 | 0.0189 (9) | 0.0170 (11) | 0.0191 (10) | 0.0000 (8) | 0.0069 (8) | −0.0036 (9) |
F1 | 0.0314 (8) | 0.0468 (11) | 0.0473 (10) | 0.0034 (7) | −0.0076 (7) | −0.0236 (9) |
F2 | 0.0164 (6) | 0.0602 (11) | 0.0381 (9) | −0.0027 (7) | 0.0056 (6) | 0.0055 (8) |
F3 | 0.0273 (7) | 0.0400 (10) | 0.0415 (9) | 0.0015 (7) | −0.0083 (6) | 0.0151 (8) |
F4 | 0.0418 (9) | 0.0582 (12) | 0.0572 (11) | −0.0175 (9) | −0.0047 (8) | 0.0394 (10) |
F5 | 0.0339 (8) | 0.0436 (10) | 0.0490 (10) | −0.0096 (7) | 0.0279 (7) | −0.0040 (8) |
F6 | 0.0402 (8) | 0.0264 (8) | 0.0471 (9) | −0.0115 (7) | 0.0210 (7) | −0.0071 (7) |
F7 | 0.0350 (8) | 0.0546 (11) | 0.0259 (7) | −0.0062 (7) | 0.0117 (6) | −0.0128 (8) |
F8 | 0.0304 (8) | 0.0639 (12) | 0.0348 (8) | 0.0106 (8) | 0.0159 (6) | −0.0092 (8) |
F9 | 0.0791 (13) | 0.0378 (10) | 0.0348 (9) | 0.0024 (9) | 0.0320 (9) | 0.0098 (8) |
F10 | 0.0552 (12) | 0.0681 (15) | 0.0616 (13) | 0.0004 (10) | −0.0285 (10) | −0.0181 (12) |
F11 | 0.0437 (10) | 0.112 (2) | 0.0588 (13) | −0.0090 (11) | −0.0149 (9) | 0.0532 (14) |
F12 | 0.0211 (8) | 0.186 (3) | 0.0370 (10) | 0.0279 (12) | −0.0006 (7) | −0.0115 (14) |
Ti1—O2 | 1.7751 (17) | C5—F5 | 1.334 (3) |
Ti1—O1 | 1.8144 (10) | C6—F7 | 1.316 (3) |
Ti1—O6 | 1.9851 (14) | C6—F8 | 1.320 (3) |
Ti1—O3 | 1.9985 (14) | C6—F9 | 1.338 (3) |
Ti1—O4 | 2.0896 (16) | C6—C7 | 1.537 (3) |
Ti1—O5 | 2.1187 (16) | C7—C8 | 1.397 (3) |
Ti1—Ti1i | 3.3610 (9) | C8—C9 | 1.376 (3) |
O1—Ti1i | 1.8144 (10) | C8—H8 | 0.95 |
O2—C11 | 1.358 (3) | C9—C10 | 1.540 (3) |
O3—C2 | 1.263 (3) | C10—F11 | 1.305 (3) |
O4—C4 | 1.259 (3) | C10—F10 | 1.306 (4) |
O5—C7 | 1.247 (3) | C10—F12 | 1.307 (3) |
O6—C9 | 1.265 (3) | C11—C12 | 1.392 (3) |
C1—F3 | 1.323 (3) | C11—C16 | 1.400 (3) |
C1—F2 | 1.324 (3) | C12—C13 | 1.382 (3) |
C1—F1 | 1.328 (3) | C12—H12 | 0.95 |
C1—C2 | 1.535 (3) | C13—C14 | 1.387 (4) |
C2—C3 | 1.380 (3) | C13—H13 | 0.95 |
C3—C4 | 1.391 (3) | C14—C15 | 1.387 (3) |
C3—H3 | 0.95 | C14—H14 | 0.95 |
C4—C5 | 1.533 (3) | C15—C16 | 1.402 (3) |
C5—F6 | 1.319 (3) | C15—H15 | 0.95 |
C5—F4 | 1.327 (3) | C16—C16i | 1.490 (4) |
O2—Ti1—O1 | 100.27 (8) | F4—C5—F5 | 107.1 (2) |
O2—Ti1—O6 | 98.43 (7) | F6—C5—C4 | 112.0 (2) |
O1—Ti1—O6 | 91.27 (5) | F4—C5—C4 | 112.35 (19) |
O2—Ti1—O3 | 90.32 (7) | F5—C5—C4 | 109.2 (2) |
O1—Ti1—O3 | 97.86 (5) | F7—C6—F8 | 108.7 (2) |
O6—Ti1—O3 | 166.06 (7) | F7—C6—F9 | 107.5 (2) |
O2—Ti1—O4 | 165.43 (7) | F8—C6—F9 | 106.6 (2) |
O1—Ti1—O4 | 92.87 (8) | F7—C6—C7 | 112.17 (19) |
O6—Ti1—O4 | 87.45 (6) | F8—C6—C7 | 112.76 (19) |
O3—Ti1—O4 | 81.62 (6) | F9—C6—C7 | 108.8 (2) |
O2—Ti1—O5 | 89.96 (7) | O5—C7—C8 | 127.0 (2) |
O1—Ti1—O5 | 168.82 (7) | O5—C7—C6 | 114.46 (19) |
O6—Ti1—O5 | 82.71 (6) | C8—C7—C6 | 118.6 (2) |
O3—Ti1—O5 | 86.48 (6) | C9—C8—C7 | 119.7 (2) |
O4—Ti1—O5 | 77.51 (6) | C9—C8—H8 | 120.1 |
O2—Ti1—Ti1i | 78.83 (5) | C7—C8—H8 | 120.1 |
O1—Ti1—Ti1i | 22.15 (7) | O6—C9—C8 | 127.6 (2) |
O6—Ti1—Ti1i | 88.95 (5) | O6—C9—C10 | 112.9 (2) |
O3—Ti1—Ti1i | 103.45 (5) | C8—C9—C10 | 119.4 (2) |
O4—Ti1—Ti1i | 114.77 (4) | F11—C10—F10 | 106.5 (3) |
O5—Ti1—Ti1i | 164.93 (5) | F11—C10—F12 | 106.8 (3) |
Ti1i—O1—Ti1 | 135.70 (13) | F10—C10—F12 | 109.4 (3) |
C11—O2—Ti1 | 158.75 (14) | F11—C10—C9 | 111.0 (2) |
C2—O3—Ti1 | 133.30 (14) | F10—C10—C9 | 110.6 (2) |
C4—O4—Ti1 | 130.40 (14) | F12—C10—C9 | 112.3 (2) |
C7—O5—Ti1 | 129.73 (14) | O2—C11—C12 | 119.0 (2) |
C9—O6—Ti1 | 133.08 (14) | O2—C11—C16 | 119.24 (18) |
F3—C1—F2 | 108.0 (2) | C12—C11—C16 | 121.8 (2) |
F3—C1—F1 | 107.9 (2) | C13—C12—C11 | 119.5 (2) |
F2—C1—F1 | 108.0 (2) | C13—C12—H12 | 120.2 |
F3—C1—C2 | 112.8 (2) | C11—C12—H12 | 120.2 |
F2—C1—C2 | 110.40 (19) | C12—C13—C14 | 120.1 (2) |
F1—C1—C2 | 109.49 (19) | C12—C13—H13 | 119.9 |
O3—C2—C3 | 127.24 (19) | C14—C13—H13 | 119.9 |
O3—C2—C1 | 112.62 (19) | C13—C14—C15 | 120.0 (2) |
C3—C2—C1 | 120.1 (2) | C13—C14—H14 | 120 |
C2—C3—C4 | 119.0 (2) | C15—C14—H14 | 120 |
C2—C3—H3 | 120.5 | C14—C15—C16 | 121.3 (2) |
C4—C3—H3 | 120.5 | C14—C15—H15 | 119.3 |
O4—C4—C3 | 126.5 (2) | C16—C15—H15 | 119.3 |
O4—C4—C5 | 114.46 (18) | C11—C16—C15 | 117.22 (19) |
C3—C4—C5 | 119.0 (2) | C11—C16—C16i | 122.98 (15) |
F6—C5—F4 | 108.2 (2) | C15—C16—C16i | 119.78 (16) |
F6—C5—F5 | 107.78 (19) | ||
O2—Ti1—O1—Ti1i | 14.73 (5) | C1—C2—C3—C4 | 174.1 (2) |
O6—Ti1—O1—Ti1i | −84.07 (5) | Ti1—O4—C4—C3 | 13.4 (3) |
O3—Ti1—O1—Ti1i | 106.49 (5) | Ti1—O4—C4—C5 | −166.07 (15) |
O4—Ti1—O1—Ti1i | −171.58 (4) | C2—C3—C4—O4 | 0.4 (4) |
O5—Ti1—O1—Ti1i | −141.2 (3) | C2—C3—C4—C5 | 179.8 (2) |
O1—Ti1—O2—C11 | 76.9 (4) | O4—C4—C5—F6 | −56.1 (3) |
O6—Ti1—O2—C11 | 169.7 (4) | C3—C4—C5—F6 | 124.4 (2) |
O3—Ti1—O2—C11 | −21.2 (4) | O4—C4—C5—F4 | −178.1 (2) |
O4—Ti1—O2—C11 | −77.3 (5) | C3—C4—C5—F4 | 2.4 (3) |
O5—Ti1—O2—C11 | −107.7 (4) | O4—C4—C5—F5 | 63.2 (3) |
Ti1i—Ti1—O2—C11 | 82.5 (4) | C3—C4—C5—F5 | −116.3 (2) |
O2—Ti1—O3—C2 | −158.3 (2) | Ti1—O5—C7—C8 | 4.8 (4) |
O1—Ti1—O3—C2 | 101.3 (2) | Ti1—O5—C7—C6 | −173.09 (15) |
O6—Ti1—O3—C2 | −29.2 (4) | F7—C6—C7—O5 | −40.9 (3) |
O4—Ti1—O3—C2 | 9.6 (2) | F8—C6—C7—O5 | −164.1 (2) |
O5—Ti1—O3—C2 | −68.3 (2) | F9—C6—C7—O5 | 77.9 (3) |
Ti1i—Ti1—O3—C2 | 123.15 (19) | F7—C6—C7—C8 | 141.0 (2) |
O2—Ti1—O4—C4 | 41.9 (4) | F8—C6—C7—C8 | 17.9 (3) |
O1—Ti1—O4—C4 | −112.65 (18) | F9—C6—C7—C8 | −100.2 (3) |
O6—Ti1—O4—C4 | 156.20 (19) | O5—C7—C8—C9 | −2.4 (4) |
O3—Ti1—O4—C4 | −15.13 (19) | C6—C7—C8—C9 | 175.3 (2) |
O5—Ti1—O4—C4 | 73.10 (19) | Ti1—O6—C9—C8 | 3.6 (4) |
Ti1i—Ti1—O4—C4 | −116.14 (18) | Ti1—O6—C9—C10 | −176.13 (18) |
O2—Ti1—O5—C7 | −101.1 (2) | C7—C8—C9—O6 | −1.9 (4) |
O1—Ti1—O5—C7 | 55.2 (4) | C7—C8—C9—C10 | 177.9 (2) |
O6—Ti1—O5—C7 | −2.6 (2) | O6—C9—C10—F11 | 57.4 (3) |
O3—Ti1—O5—C7 | 168.5 (2) | C8—C9—C10—F11 | −122.4 (3) |
O4—Ti1—O5—C7 | 86.3 (2) | O6—C9—C10—F10 | −60.6 (3) |
Ti1i—Ti1—O5—C7 | −59.5 (3) | C8—C9—C10—F10 | 119.7 (3) |
O2—Ti1—O6—C9 | 87.5 (2) | O6—C9—C10—F12 | 176.8 (3) |
O1—Ti1—O6—C9 | −171.9 (2) | C8—C9—C10—F12 | −2.9 (4) |
O3—Ti1—O6—C9 | −40.8 (4) | Ti1—O2—C11—C12 | 35.7 (5) |
O4—Ti1—O6—C9 | −79.1 (2) | Ti1—O2—C11—C16 | −145.7 (3) |
O5—Ti1—O6—C9 | −1.4 (2) | O2—C11—C12—C13 | 179.6 (2) |
Ti1i—Ti1—O6—C9 | 166.1 (2) | C16—C11—C12—C13 | 1.1 (3) |
Ti1—O3—C2—C3 | −1.6 (4) | C11—C12—C13—C14 | −1.2 (4) |
Ti1—O3—C2—C1 | 177.64 (15) | C12—C13—C14—C15 | 0.4 (4) |
F3—C1—C2—O3 | 169.1 (2) | C13—C14—C15—C16 | 0.5 (3) |
F2—C1—C2—O3 | 48.1 (3) | O2—C11—C16—C15 | −178.73 (19) |
F1—C1—C2—O3 | −70.7 (3) | C12—C11—C16—C15 | −0.2 (3) |
F3—C1—C2—C3 | −11.6 (3) | O2—C11—C16—C16i | −0.1 (4) |
F2—C1—C2—C3 | −132.5 (2) | C12—C11—C16—C16i | 178.5 (2) |
F1—C1—C2—C3 | 108.6 (3) | C14—C15—C16—C11 | −0.6 (3) |
O3—C2—C3—C4 | −6.7 (4) | C14—C15—C16—C16i | −179.3 (2) |
Symmetry code: (i) −x, y, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3···F4 | 0.95 | 2.37 | 2.713 (3) | 101 |
C3—H3···F9ii | 0.95 | 2.42 | 3.343 (3) | 164 |
C8—H8···F8 | 0.95 | 2.41 | 2.742 (3) | 100 |
C8—H8···F12 | 0.95 | 2.38 | 2.713 (3) | 100 |
C15—H15···O4iii | 0.95 | 2.48 | 3.375 (3) | 156 |
Symmetry codes: (ii) −x, −y+2, −z; (iii) −x, y−1, −z+1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register