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Information card for entry 4327307
Preview
| Coordinates | 4327307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H68 O16 Ti3 |
|---|---|
| Calculated formula | C32 H68 O16 Ti3 |
| SMILES | [Ti]123(O[C@@H]([C@H](O)C)C)([OH][C@H](C)[C@H](O1)C)O[C@@H]([C@H]([O]3[Ti]134([O]2[C@@H]([C@H](O1)C)C)O[C@@H]([C@H]([O]3[Ti]12([O]4[C@@H]([C@H](O1)C)C)([OH][C@@H]([C@H](O2)C)C)O[C@@H]([C@H](O)C)C)C)C)C)C |
| Title of publication | Air-Stable Titanium Alkoxide Based Metal-Organic Framework as an Initiator for Ring-Opening Polymerization of Cyclic Esters |
| Authors of publication | Christopher J. Chuck; Matthew G. Davidson; Matthew D. Jones; Gabriele Kociok-Köhn; Matthew D. Lunn; Stephen Wu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Pages of publication | 6595 - 6597 |
| a | 9.149 ± 0.0001 Å |
| b | 16.139 ± 0.0001 Å |
| c | 29.014 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4284.08 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327307.cif |
| 179376 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/73. |
4327307.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327307.cif |
| 61023 | 2012-06-20 | cif/ Adding structures of 4327307 via cif-deposit CGI script. |
4327307.cif |
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