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Information card for entry 8105557
Preview
| Coordinates | 8105557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 O |
|---|---|
| Calculated formula | C12 H13 N3 O |
| SMILES | c1ccc(nn1)NCc1ccc(cc1)OC |
| Title of publication | Crystal structure of N-(4-methoxybenzyl)pyridazin-3-amine- a rare Z′ = 4 structure, C12H13N3O |
| Authors of publication | Lou, Xin-Hua; Zhou, Qing-Li; Liu, Wen-Yuan; Hu, Xue-Qing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 234 |
| Journal issue | 1 |
| Pages of publication | 105 - 107 |
| a | 10.2233 ± 0.0009 Å |
| b | 10.2902 ± 0.0009 Å |
| c | 24.2253 ± 0.0019 Å |
| α | 86.607 ± 0.007° |
| β | 88.529 ± 0.007° |
| γ | 62.515 ± 0.009° |
| Cell volume | 2256.9 ± 0.4 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276383 (current) | 2022-06-29 | cif/ Adding structures of 8105557 via cif-deposit CGI script. |
8105557.cif |
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Users of the data should acknowledge the original authors of the
structural data.