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Information card for entry 7234394
Preview
| Coordinates | 7234394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H7 N O2 S |
|---|---|
| Calculated formula | C10 H7 N O2 S |
| Title of publication | Hydrogen bonding vs stacking interaction in the crystals of the simplest coumarin derivatives: study from the energetic viewpoint |
| Authors of publication | Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy Mykolayovich; Trostianko , Pavlo V.; Geleverya, Anna O.; Bunyatyan, Natalya D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| a | 11.3493 ± 0.001 Å |
| b | 5.6476 ± 0.0004 Å |
| c | 14.2419 ± 0.001 Å |
| α | 90° |
| β | 100.689 ± 0.008° |
| γ | 90° |
| Cell volume | 897.01 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219101 (current) | 2019-10-05 | cif/ Adding structures of 7234391, 7234392, 7234393, 7234394 via cif-deposit CGI script. |
7234394.cif |
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