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Information card for entry 2311625
Preview
| Coordinates | 2311625.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-1,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole |
|---|---|
| Formula | C16 H16 N2 |
| Calculated formula | C16 H16 N2 |
| SMILES | N1(N=C(CC1c1ccccc1)C)c1ccccc1 |
| Title of publication | 3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole. |
| Authors of publication | Manjula, M.; Jayaroopa, P.; Manjunath, B. C.; Ajay Kumar, K.; Lokanath, N. K. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 4 |
| Pages of publication | o602 |
| a | 18.1224 ± 0.0017 Å |
| b | 7.8055 ± 0.0006 Å |
| c | 12.5057 ± 0.0013 Å |
| α | 90° |
| β | 132.207 ± 0.009° |
| γ | 90° |
| Cell volume | 1310.3 ± 0.3 Å3 |
| Cell temperature | 301 K |
| Ambient diffraction temperature | 301 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246039 (current) | 2019-12-26 | cif/ Adding structures of 2311625 via cif-deposit CGI script. |
2311625.cif |
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