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Information card for entry 4127244
Preview
| Coordinates | 4127244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 N4 O4 |
|---|---|
| Calculated formula | C18 H20 N4 O4 |
| SMILES | O(C(=O)/C(=N\Nc1ccc(N(=O)=O)cc1)c1ccc(N(C)C)cc1)CC |
| Title of publication | Structure Property Analysis of the Solution and Solid-State Properties of Bistable Photochromic Hydrazones. |
| Authors of publication | Shao, Baihao; Qian, Hai; Li, Quan; Aprahamian, Ivan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 20 |
| Pages of publication | 8364 - 8371 |
| a | 16.43 ± 0.002 Å |
| b | 6.9255 ± 0.0011 Å |
| c | 15.304 ± 0.002 Å |
| α | 90° |
| β | 92.064 ± 0.002° |
| γ | 90° |
| Cell volume | 1740.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127244.cif |
| 223192 | 2019-11-04 | cif/ Updating files of 4127241, 4127242, 4127243, 4127244, 4127245, 4127246, 4127247 Original log message: Adding full bibliography for 4127241--4127247.cif. |
4127244.cif |
| 215091 | 2019-05-13 | cif/ Adding structures of 4127244 via cif-deposit CGI script. |
4127244.cif |
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Users of the data should acknowledge the original authors of the
structural data.