Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1564674
Preview
Coordinates | 1564674.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H54 B11 Br N2 O |
---|---|
Calculated formula | C33 H54 B11 Br N2 O |
SMILES | Br[B]1([C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C.O1CCCC1 |
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 | 12.5811 ± 0.0011 Å |
b | 15.3609 ± 0.0014 Å |
c | 19.8877 ± 0.0018 Å |
α | 90° |
β | 90.937 ± 0.003° |
γ | 90° |
Cell volume | 3842.9 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0652 |
Residual factor for significantly intense reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.141 |
Weighted residual factors for all reflections included in the refinement | 0.155 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
269187 (current) | 2021-09-18 | cif/ Adding structures of 1564672, 1564673, 1564674, 1564675, 1564676, 1564677, 1564678, 1564679, 1564680 via cif-deposit CGI script. |
1564674.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.