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Information card for entry 2108479
Preview
| Coordinates | 2108479.cif |
|---|---|
| Structure factors | 2108479.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | TPAP |
|---|---|
| Formula | C26 H20 Cl N3 O |
| Calculated formula | C26 H20 Cl N3 O |
| SMILES | Clc1ccc(C(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 |
| Title of publication | Solvatochromism and mechanochromism observed in a triphenylamine derivative |
| Authors of publication | Guo, Chunyang; Zhang, Qi; Zhu, Bingqing; Zhu, Bin; Zhou, Weiqun; Ren, Guobin; Mei, Xuefeng |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| a | 10.5741 ± 0.0002 Å |
| b | 13.5798 ± 0.0003 Å |
| c | 16.6564 ± 0.0004 Å |
| α | 107.731 ± 0.001° |
| β | 98.269 ± 0.001° |
| γ | 106.98 ± 0.001° |
| Cell volume | 2106.51 ± 0.08 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218572 (current) | 2019-09-20 | cif/ hkl/ Adding structures of 2108479, 2108480 via cif-deposit CGI script. |
2108479.cif 2108479.hkl |
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Users of the data should acknowledge the original authors of the
structural data.