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Information card for entry 4515152
Preview
| Coordinates | 4515152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,3-Diphenyltriaz-1-ene |
|---|---|
| Chemical name | 1,3-Diphenyltriaz-1-ene |
| Formula | C12 H11 N3 |
| Calculated formula | C12 H11 N3 |
| SMILES | N(=N/Nc1ccccc1)\c1ccccc1 |
| Title of publication | Supramolecular Similarity in Polymorphs: Use of Similarity Indices (I<sup>X</sup>). |
| Authors of publication | Salbego, Paulo R. S.; Bender, Caroline R.; Orlando, Tainára; Moraes, Guilherme A.; Copetti, João P P; Weimer, Gustavo H.; Bonacorso, Helio G.; Zanatta, Nilo; Hoerner, Manfredo; Martins, Marcos A. P. |
| Journal of publication | ACS omega |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 9697 - 9709 |
| a | 11.3898 ± 0.0008 Å |
| b | 5.067 ± 0.0003 Å |
| c | 18.3989 ± 0.0014 Å |
| α | 90° |
| β | 99.046 ± 0.003° |
| γ | 90° |
| Cell volume | 1048.63 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1943 |
| Weighted residual factors for all reflections included in the refinement | 0.2173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220260 (current) | 2019-10-28 | cif/ Adding structures of 4515152 via cif-deposit CGI script. |
4515152.cif |
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Users of the data should acknowledge the original authors of the
structural data.