Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8104877
Preview
| Coordinates | 8104877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 Br0.5 Cl0.5 N O2 |
|---|---|
| Calculated formula | C17 H14 Br0.5 Cl0.5 N O2 |
| Title of publication | Structure of the mixed crystal (S)-(6-(bromo/chloro)-2-methoxy-2,6-dihydroquinolin-3-yl)(phenyl)methanol, C17H14Br0.5Cl0.5NO2 |
| Authors of publication | Geng, Yi-Ding; Gong, Yi-Xia |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 43 - 44 |
| a | 11.7324 ± 0.0005 Å |
| b | 7.4663 ± 0.0003 Å |
| c | 17.2211 ± 0.0008 Å |
| α | 90° |
| β | 104.89 ± 0.001° |
| γ | 90° |
| Cell volume | 1457.87 ± 0.11 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273992 (current) | 2022-03-25 | cif/ Adding structures of 8104877 via cif-deposit CGI script. |
8104877.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.