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Information card for entry 8104612
Preview
| Coordinates | 8104612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10.5 N2 O2.5 |
|---|---|
| Calculated formula | C11 H10.5 N2 O2.5 |
| Title of publication | The crystal structure of (2-hydroxy-5-methyl-phenyl)-(1H-pyrazol-4-yl)-methanone hemihydrate, C11H10.5N2O2.5 |
| Authors of publication | Wang, Li-Hua; Tai, Xi-Shi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 6 |
| Pages of publication | 1377 - 1378 |
| a | 4.9681 ± 0.0004 Å |
| b | 32.634 ± 0.004 Å |
| c | 6.2373 ± 0.001 Å |
| α | 90° |
| β | 96.244 ± 0.01° |
| γ | 90° |
| Cell volume | 1005.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1161 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273221 (current) | 2022-03-03 | cif/ Adding structures of 8104612 via cif-deposit CGI script. |
8104612.cif |
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Users of the data should acknowledge the original authors of the
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