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Information card for entry 2312377
Preview
| Coordinates | 2312377.cif |
|---|---|
| Structure factors | 2312377.hkl |
| Original paper (by DOI) | 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 | 7.0199 ± 0.0012 Å |
| b | 7.072 ± 0.0013 Å |
| c | 9.6216 ± 0.0012 Å |
| α | 91.482 ± 0.012° |
| β | 98.773 ± 0.014° |
| γ | 109.115 ± 0.016° |
| Cell volume | 444.57 ± 0.13 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1608 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.2055 |
| Weighted residual factors for all reflections included in the refinement | 0.2733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| 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. |
2312377.cif 2312377.hkl |
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