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Information card for entry 7234391
Preview
| Coordinates | 7234391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 N2 O S |
|---|---|
| Calculated formula | C10 H8 N2 O 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 | 7.3622 ± 0.0012 Å |
| b | 7.8278 ± 0.0013 Å |
| c | 9.5248 ± 0.0018 Å |
| α | 73.758 ± 0.015° |
| β | 69.604 ± 0.016° |
| γ | 68.658 ± 0.015° |
| Cell volume | 471.81 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1021 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1636 |
| Weighted residual factors for all reflections included in the refinement | 0.1898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| 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. |
7234391.cif |
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