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Information card for entry 8104619
Preview
| Coordinates | 8104619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-cyclopropyl-7-ethoxy-6,8-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid |
|---|---|
| Formula | C15 H13 F2 N O4 |
| Calculated formula | C15 H13 F2 N O4 |
| SMILES | c12c(c(c(cc1C(=O)C(=CN2C1CC1)C(=O)O)F)OCC)F |
| Title of publication | The crystal structure of diaqua-bis(2-(3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl)pyridine-κ2 N:N′)-bis(3,5-dicarboxybenzoato-κ1 O)cobalt(II), C38H30CoN12O14 |
| Authors of publication | Yong-Hua, Zhang; Wen, Meng-Yao; Yan, Ke |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 903 - 905 |
| a | 5.1342 ± 0.001 Å |
| b | 9.6478 ± 0.0018 Å |
| c | 27.192 ± 0.005 Å |
| α | 90° |
| β | 95.42° |
| γ | 90° |
| Cell volume | 1340.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273228 (current) | 2022-03-03 | cif/ Adding structures of 8104619 via cif-deposit CGI script. |
8104619.cif |
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Users of the data should acknowledge the original authors of the
structural data.