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Information card for entry 1568067
Preview
| Coordinates | 1568067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ti6O6(OiPr)4(pyridine)(O2)(O2CCMe3)6 |
|---|---|
| Formula | C47.57 H88.14 Cl1.14 N O24 Ti6 |
| Calculated formula | C47.568 H88.136 Cl1.136 N O24 Ti6 |
| 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 | 14.4104 ± 0.0003 Å |
| b | 20.6054 ± 0.0007 Å |
| c | 24.3253 ± 0.0006 Å |
| α | 90° |
| β | 97.146 ± 0.002° |
| γ | 90° |
| Cell volume | 7166.9 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.1337 |
| Residual factor for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections | 0.2815 |
| Weighted residual factors for significantly intense reflections | 0.26 |
| Weighted residual factors for all reflections included in the refinement | 0.2815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0047 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1568067.cif |
| 279788 | 2022-12-08 | cif/ Adding structures of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 via cif-deposit CGI script. |
1568067.cif |
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Users of the data should acknowledge the original authors of the
structural data.