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Information card for entry 7120810
Preview
| Coordinates | 7120810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 N4 |
|---|---|
| Calculated formula | C13 H10 N4 |
| SMILES | N(/N=C(c1ncccc1)\C#N)c1ccccc1 |
| Title of publication | Reversible Regulating of Crystal Structures Based on Isomerization of Phenylhydrazones |
| Authors of publication | Ma, Lulu; Yuan, Zexing; Huang, Zhenguo; Jin, Jingyi; Cao, Duxia; Guan, Ruifang; Chen, Qifeng; sun, xuan |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 13.2896 ± 0.0008 Å |
| b | 5.593 ± 0.0003 Å |
| c | 16.4363 ± 0.0009 Å |
| α | 90° |
| β | 108.323 ± 0.006° |
| γ | 90° |
| Cell volume | 1159.75 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120810.cif |
| 202257 | 2017-10-24 | cif/ Adding structures of 7120810, 7120811 via cif-deposit CGI script. |
7120810.cif |
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Users of the data should acknowledge the original authors of the
structural data.