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Information card for entry 7712172
Preview
| Coordinates | 7712172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C105 H81 Cu4 O21.5 Ti4 |
|---|---|
| Calculated formula | C96 H72 Cu4 O20 Ti4 |
| SMILES | [Cu]123[O]45[Ti]6789[O]%10%11[Cu]%12%13[cH]%14c(c(c%15c(O[Ti]%16%175%10[O]5%10[Cu]%18%19[cH]%20c%21c(c%22c%23O[Ti]%24%11%10([O]%106[Cu]([cH]%23ccc%22)([cH]6c(c(c%11c(O8)[cH]2ccc%11)ccc6)O[Ti]45%10(O%21)Oc2c(c4c(O%16)[cH]%18ccc4)ccc[cH]12)[cH]1c(c(c2c(O%24)[cH]%12ccc2)ccc1)O9)Oc1c(c2c(O%17)[cH]%13ccc2)ccc[cH]%191)ccc%20)[cH]3ccc%15)ccc%14)O7.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1 |
| 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 | 15.0478 ± 0.0002 Å |
| b | 27.1305 ± 0.0002 Å |
| c | 21.1066 ± 0.0002 Å |
| α | 90° |
| β | 92.806 ± 0.001° |
| γ | 90° |
| Cell volume | 8606.53 ± 0.15 Å3 |
| Cell temperature | 100 ± 0.18 K |
| Ambient diffraction temperature | 100.15 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7712172.cif |
| 280449 | 2023-01-20 | cif/ Adding structures of 7712172, 7712173, 7712174 via cif-deposit CGI script. |
7712172.cif |
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