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Information card for entry 7710463
Preview
| Coordinates | 7710463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H30 O3 Ti |
|---|---|
| Calculated formula | C21 H30 O3 Ti |
| SMILES | [Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=O)O5)([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)O |
| Title of publication | Reactions of permethyltitanocene tucked-in derivatives with carbon dioxide |
| Authors of publication | Pinkas, Jiri; Gyepes, Róbert; Polášek, Miroslav; Mach, Karel; Horacek, Michal |
| Journal of publication | Dalton Transactions |
| Year of publication | 2022 |
| a | 13.3452 ± 0.0008 Å |
| b | 14.1062 ± 0.0008 Å |
| c | 10.0517 ± 0.0006 Å |
| α | 90° |
| β | 94.62 ± 0.002° |
| γ | 90° |
| Cell volume | 1886.08 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275964 (current) | 2022-06-11 | cif/ Adding structures of 7710463, 7710464, 7710465, 7710466 via cif-deposit CGI script. |
7710463.cif |
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Users of the data should acknowledge the original authors of the
structural data.