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Information card for entry 8104810
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| Coordinates | 8104810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | <i>para</i>-toluidine |
|---|---|
| Chemical name | <i>para</i>-methylaniline |
| Formula | C7 H9 N |
| Calculated formula | C7 H9 N |
| SMILES | Nc1ccc(cc1)C |
| Title of publication | Redetermination of the crystal structure of para-toluidine, C7H9N |
| Authors of publication | Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 2 |
| Pages of publication | 293 - 295 |
| a | 8.9239 ± 0.0005 Å |
| b | 5.955 ± 0.0003 Å |
| c | 23.1168 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1228.47 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273811 (current) | 2022-03-18 | cif/ Adding structures of 8104810 via cif-deposit CGI script. |
8104810.cif |
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Users of the data should acknowledge the original authors of the
structural data.