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Information card for entry 2312376
Preview
| Coordinates | 2312376.cif |
|---|---|
| Structure factors | 2312376.hkl |
| Original IUCr paper | HTML |
| Formula | C10 H8 N2 O2 |
|---|---|
| Calculated formula | C10 H8 N2 O2 |
| Title of publication | Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study. |
| Authors of publication | Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Konovalova, Irina S.; Dyakonenko, Victoriya V.; Vaksler, Yevhenii O. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 1 |
| a | 4.7332 ± 0.0003 Å |
| b | 14.6353 ± 0.001 Å |
| c | 12.5289 ± 0.0008 Å |
| α | 90° |
| β | 94.037 ± 0.005° |
| γ | 90° |
| Cell volume | 865.75 ± 0.1 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289050 (current) | 2024-01-12 | cif/ hkl/ Adding structures of 2312376, 2312377 via cif-deposit CGI script. |
2312376.cif 2312376.hkl |
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Users of the data should acknowledge the original authors of the
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