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Information card for entry 8104718
Preview
| Coordinates | 8104718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 B N2 O2 |
|---|---|
| Calculated formula | C18 H15 B N2 O2 |
| SMILES | O(C(=O)c1ccc(cc1)B1Nc2cccc3cccc(N1)c23)C |
| Title of publication | The crystal structure of methyl 4-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)benzoate, C18H15BN2O2 |
| Authors of publication | Ren, Huaping; Miao, Zong-Cheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 807 - 808 |
| a | 6.8522 ± 0.0009 Å |
| b | 8.4333 ± 0.0011 Å |
| c | 13.1908 ± 0.0018 Å |
| α | 90° |
| β | 95.88 ± 0.005° |
| γ | 90° |
| Cell volume | 758.24 ± 0.17 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273595 (current) | 2022-03-10 | cif/ Adding structures of 8104718 via cif-deposit CGI script. |
8104718.cif |
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Users of the data should acknowledge the original authors of the
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