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Information card for entry 7241779
Preview
| Coordinates | 7241779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H28 Cu2 I4 O10 |
|---|---|
| Calculated formula | C32 H28 Cu2 I4 O10 |
| SMILES | [Cu]1234([Cu]([O]=C(O1)c1ccc(I)cc1)(OC(=[O]2)c1ccc(I)cc1)([O]=C(O3)c1ccc(I)cc1)(OC(=[O]4)c1ccc(I)cc1)[OH]CC)[OH]CC |
| Title of publication | Systematic screening for k type phase transitions – general approach and positive example for a binuclear Cu(ii) paddlewheel structure |
| Authors of publication | Strothmann, Robert; van Terwingen, Steven; Kalf, Irmgard; Englert, Ulli |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 4 |
| Pages of publication | 841 - 849 |
| a | 12.2327 ± 0.0007 Å |
| b | 13.0214 ± 0.0007 Å |
| c | 13.0009 ± 0.0007 Å |
| α | 74.4145 ± 0.0018° |
| β | 68.2545 ± 0.0017° |
| γ | 87.4839 ± 0.0018° |
| Cell volume | 1849.19 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1059 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| 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 |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241779.cif |
| 261602 | 2021-02-05 | cif/ Updating files of 7241776, 7241777, 7241778, 7241779, 7241780, 7241781, 7241782, 7241783 Original log message: Adding full bibliography for 7241776--7241783.cif. |
7241779.cif |
| 259744 | 2020-12-10 | cif/ Adding structures of 7241776, 7241777, 7241778, 7241779, 7241780, 7241781, 7241782, 7241783 via cif-deposit CGI script. |
7241779.cif |
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Users of the data should acknowledge the original authors of the
structural data.