Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107630
Preview
| Coordinates | 2107630.cif |
|---|---|
| Structure factors | 2107630.hkl |
| Original IUCr paper | HTML |
| Formula | C11 H19 N |
|---|---|
| Calculated formula | C11 H19 N |
| Title of publication | Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts |
| Authors of publication | Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 551 - 561 |
| a | 8.2451 ± 0.0008 Å |
| b | 6.5202 ± 0.0006 Å |
| c | 8.8214 ± 0.0008 Å |
| α | 90° |
| β | 96.509 ± 0.003° |
| γ | 90° |
| Cell volume | 471.18 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185006 (current) | 2016-08-05 | cif/ Updating files of 2107630, 2107631 Original log message: Adding full bibliography for 2107630--2107631.cif. |
2107630.cif 2107630.hkl |
| 184499 | 2016-07-17 | cif/ hkl/ Adding structures of 2107630, 2107631 via cif-deposit CGI script. |
2107630.cif 2107630.hkl |
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.