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Information card for entry 7712174
Preview
| Coordinates | 7712174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H72 Cu4 O16 Ti4 |
|---|---|
| Calculated formula | C84 H72 Cu4 O16 Ti4 |
| SMILES | [Cu]123[O]45[Ti]6789Oc%10c%11c%12c(O[Ti]%13%14%154Oc4c%16c%17c%18O[Ti]%19%20%21%22[O]6%13[Cu]([cH]%10cc(c%11)C)([cH]6cc(cc(c6O%20)c6c(O7)[cH]([Cu]7%10[O]9%21[Ti]9%115(Oc5c(cc(c[cH]75)C)c5c(O8)[cH]3cc(c5)C)Oc3c(c5c(O%15)[cH]([Cu]([O]%14%19%11)([cH]%18cc(c%17)C)[cH]7c(c(cc(c7)C)c7c(O%22)[cH]%10cc(c7)C)O9)cc(c5)C)cc(c[cH]13)C)cc(c6)C)C)[cH]4cc(c%16)C)[cH]2cc(c%12)C |
| Title of publication | Cu<sub>4</sub>Ti<sub>4</sub>-oxo clusters functionalized by <i>in situ</i> - generated 2,2'-biphenolate ligands from the oxidative coupling of phenols. |
| Authors of publication | Liu, Xiao-Xue; Wang, Zi-Rui; Chen, Guang-Hui; Li, Qiao-Hong; Tao, Jun; Zhang, Lei |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2023 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1857 - 1860 |
| a | 14.9176 ± 0.0006 Å |
| b | 15.1046 ± 0.0005 Å |
| c | 18.7494 ± 0.0006 Å |
| α | 71.491 ± 0.003° |
| β | 74.871 ± 0.003° |
| γ | 60.432 ± 0.004° |
| Cell volume | 3456.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.1174 |
| Residual factor for significantly intense reflections | 0.0876 |
| Weighted residual factors for significantly intense reflections | 0.2232 |
| Weighted residual factors for all reflections included in the refinement | 0.2363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283322 (current) | 2023-05-05 | cif/ Updating files of 7712172, 7712173, 7712174 Original log message: Adding full bibliography for 7712172--7712174.cif. |
7712174.cif |
| 280449 | 2023-01-20 | cif/ Adding structures of 7712172, 7712173, 7712174 via cif-deposit CGI script. |
7712174.cif |
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structural data.