Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7244012
Preview
| Coordinates | 7244012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H16 B N |
|---|---|
| Calculated formula | C6 H16 B N |
| SMILES | [NH]1([BH](CCCC1)C)C |
| Title of publication | A comparison of hydrogen release kinetics from 5- and 6-membered 1,2-BN-cycloalkanes |
| Authors of publication | Giustra, Zachary X.; Chen, Gang; Vasiliu, Monica; Karkamkar, Abhijeet; Autrey, Tom; Dixon, David A.; Liu, Shih-Yuan |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 54 |
| Pages of publication | 34132 - 34136 |
| a | 9.5116 ± 0.0014 Å |
| b | 12.6484 ± 0.0018 Å |
| c | 6.5253 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 785.04 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271137 (current) | 2021-12-07 | cif/ Adding structures of 7244010, 7244011, 7244012, 7244013 via cif-deposit CGI script. |
7244012.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.