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Information card for entry 1564673
Preview
Coordinates | 1564673.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H52 B11 Br N2 O |
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Calculated formula | C36 H52 B11 Br N2 O |
SMILES | Br[B@@]1(O[C@@H]([C]2345[C]6781[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Br[B@]1(O[C@H]([C]2345[C]6781[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
Title of publication | Ring-opening and ring-expansion reactions of carborane-fused borirane |
Authors of publication | Wang, Hanqiang; Zhang, Jie; Xie, Zuowei |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 48.431 ± 0.0019 Å |
b | 48.431 ± 0.0019 Å |
c | 10.5838 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 21499 ± 1.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0706 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.1008 |
Weighted residual factors for all reflections included in the refinement | 0.1117 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
276143 (current) | 2022-06-22 | cif/1 Fixing Z values and formulae |
1564673.cif |
269187 | 2021-09-18 | cif/ Adding structures of 1564672, 1564673, 1564674, 1564675, 1564676, 1564677, 1564678, 1564679, 1564680 via cif-deposit CGI script. |
1564673.cif |
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Users of the data should acknowledge the original authors of the
structural data.