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Information card for entry 8107292
Preview
| Coordinates | 8107292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H17 N3 |
|---|---|
| Calculated formula | C9 H17 N3 |
| SMILES | [nH]1nc(c(N)c1C(C)C)C(C)C |
| Title of publication | The crystal structure of 3,5-bis(propan-2-yl)-1H-pyrazol-4-amine, C9H17N3 |
| Authors of publication | Fujisawa, Kiyoshi; Ageishi, Keigo; Okano, Mitsuki; Tiekink, Edward R. T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1055 - 1057 |
| a | 9.5601 ± 0.0003 Å |
| b | 9.521 ± 0.0003 Å |
| c | 10.7651 ± 0.0003 Å |
| α | 90° |
| β | 94.564 ± 0.003° |
| γ | 90° |
| Cell volume | 976.75 ± 0.05 Å3 |
| Cell temperature | 178 ± 2 K |
| Ambient diffraction temperature | 178 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284148 (current) | 2023-06-02 | cif/ Adding structures of 8107292 via cif-deposit CGI script. |
8107292.cif |
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Users of the data should acknowledge the original authors of the
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