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Information card for entry 8104625
Preview
| Coordinates | 8104625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 B N2 O2 |
|---|---|
| Calculated formula | C18 H15 B N2 O2 |
| SMILES | O(C(=O)c1cccc(c1)B1Nc2c3c(N1)cccc3ccc2)C |
| Title of publication | Crystal structure of methyl 3-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)benzoate, C18H15BN2O2 |
| Authors of publication | Ma, Qiang; Miao, Zong-Cheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 927 - 928 |
| a | 13.61 ± 0.02 Å |
| b | 7.389 ± 0.011 Å |
| c | 16.34 ± 0.02 Å |
| α | 90° |
| β | 113.91 ± 0.02° |
| γ | 90° |
| Cell volume | 1502 ± 4 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0939 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273326 (current) | 2022-03-04 | cif/ Adding structures of 8104625 via cif-deposit CGI script. |
8104625.cif |
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Users of the data should acknowledge the original authors of the
structural data.