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Information card for entry 1568068
Preview
| Coordinates | 1568068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H100 N2 O22 Ti6 |
|---|---|
| Calculated formula | C59 H100 N2 O22 Ti6 |
| SMILES | [Ti]123(O[Ti]45(O[Ti]6(O1)([O]=C(O[Ti]1(O[Ti](O[Ti](O1)([O]=C(O5)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[n]1ccccc1)([O]=C(O6)C(C)(C)C)(OC(=[O]4)C(C)(C)C)OC(C)C)(OC(C)C)[O]=C(O2)C(C)(C)C)C(C)(C)C)OC(C)C)OC(C)C)[n]1ccccc1.c1cc(C)ccc1 |
| Title of publication | Photoactivation of titanium-oxo cluster [Ti<sub>6</sub>O<sub>6</sub>(OR)<sub>6</sub>(O<sub>2</sub>C <sup><i>t</i></sup> Bu)<sub>6</sub>]: mechanism, photoactivated structures, and onward reactivity with O<sub>2</sub> to a peroxide complex. |
| Authors of publication | Brown, Stephen E.; Mantaloufa, Ioanna; Andrews, Ryan T.; Barnes, Thomas J.; Lees, Martin R.; De Proft, Frank; Cunha, Ana V.; Pike, Sebastian D. |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 675 - 683 |
| a | 14.5668 ± 0.0001 Å |
| b | 24.3499 ± 0.0001 Å |
| c | 21.7724 ± 0.0001 Å |
| α | 90° |
| β | 106.66 ± 0.0005° |
| γ | 90° |
| Cell volume | 7398.48 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections | 0.169 |
| Weighted residual factors for significantly intense reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0227 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281395 (current) | 2023-03-04 | cif/ Updating files of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 Original log message: Adding full bibliography for 1568063--1568068.cif. |
1568068.cif |
| 279788 | 2022-12-08 | cif/ Adding structures of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 via cif-deposit CGI script. |
1568068.cif |
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Users of the data should acknowledge the original authors of the
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