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Information card for entry 8104720
Preview
| Coordinates | 8104720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H30 N8 O4 |
|---|---|
| Calculated formula | C26 H30 N8 O4 |
| SMILES | c1cccc(C(=O)N/N=C/c2ccc(C(C)(C)c3ccc(/C=N/NC(=O)c4ccccn4)[nH]3)[nH]2)n1.CO.O |
| Title of publication | Crystal structure of N′, N‴-((propane-2,2-diylbis(1H-pyrrole-5,2-diyl))bis (methaneylylidene))di(picolinohydrazide) – water – methanol (1/1/1), C25H24N8O2·H2O·CH3OH |
| Authors of publication | Xiong, Ying; An, Ya |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 811 - 813 |
| a | 8.0277 ± 0.0006 Å |
| b | 11.146 ± 0.001 Å |
| c | 15.8921 ± 0.0013 Å |
| α | 99.439 ± 0.003° |
| β | 102.525 ± 0.003° |
| γ | 95.309 ± 0.003° |
| Cell volume | 1357.2 ± 0.2 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273597 (current) | 2022-03-10 | cif/ Adding structures of 8104720 via cif-deposit CGI script. |
8104720.cif |
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Users of the data should acknowledge the original authors of the
structural data.