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Information card for entry 8104933
Preview
| Coordinates | 8104933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H9 N O2 |
|---|---|
| Calculated formula | C14 H9 N O2 |
| SMILES | O=C1c2ccccc2NC(=O)c2ccccc12 |
| Title of publication | The crystal structure of 5H-dibenzo[b,e]azepine-6,11-dione, C14H9NO2 |
| Authors of publication | Wang, Li-Hua; Zhou, Xiao-Jing; Liu, Li-Li; Zhang, Ai-Ling; Tai, Xi-Shi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 243 - 244 |
| a | 27.19 ± 0.004 Å |
| b | 4.3317 ± 0.0006 Å |
| c | 17.297 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2037.2 ± 0.5 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274087 (current) | 2022-03-29 | cif/ Adding structures of 8104933 via cif-deposit CGI script. |
8104933.cif |
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Users of the data should acknowledge the original authors of the
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