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Information card for entry 2312865
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| Coordinates | 2312865.cif |
|---|---|
| Structure factors | 2312865.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[4-(4-carboxyphenoxy)benzoato-κ<i>O</i>]bis{4-[3-(pyridin-4-yl)-1<i>H</i>-pyrazol-5-yl]pyridine-κ<i>N</i>}cobalt(II) |
|---|---|
| Formula | C54 H42 Co N8 O12 |
| Calculated formula | C54 H42 Co N8 O12 |
| Title of publication | Investigation of the third-order nonlinear optical properties of a cobalt(II) complex constructed from 4,4'-oxydibenzoic acid and 4,4'-(1H-pyrazole-3,5-diyl)dipyridine. |
| Authors of publication | Zhao, Ning; Lian, Zhaoxun |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 7 |
| a | 34.385 ± 0.003 Å |
| b | 9.6734 ± 0.0009 Å |
| c | 14.2837 ± 0.0013 Å |
| α | 90° |
| β | 96.57 ± 0.002° |
| γ | 90° |
| Cell volume | 4719.8 ± 0.7 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300206 (current) | 2025-06-26 | cif/ hkl/ Adding structures of 2312865 via cif-deposit CGI script. |
2312865.cif 2312865.hkl |
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Users of the data should acknowledge the original authors of the
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