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Information card for entry 4073384
Preview
| Coordinates | 4073384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H80 K O8 Ti |
|---|---|
| Calculated formula | C54 H80 K O8 Ti |
| SMILES | [Ti]123[O](c4c(cc(cc4Cc4cc(cc(c4O1)C(C)(C)C)C)C)C(C)(C)C)[K]14([O]3c3c(cc(cc3Cc3cc(cc(c3O2)C(C)(C)C)C)C)C(C)(C)C)([O](CC[O]1C)C)[O](CC[O]4C)C |
| Title of publication | Unexpected Binuclear Bis(phenolato) Titanium (IV) {[(L)Ti(Ph)]2(μ-OEt)2} Assisted by Carbon−Oxygen Bond Cleavage and Alkali-Metal-Containing Titanium(III) Complexes [Ti(L)2·M(solv)2] (M = Li, Na, K; solv = THF, DME) |
| Authors of publication | Zhang, Dao |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 16 |
| Pages of publication | 4072 |
| a | 16.2073 ± 0.0005 Å |
| b | 16.3911 ± 0.0005 Å |
| c | 20.669 ± 0.0007 Å |
| α | 90° |
| β | 97.077 ± 0.002° |
| γ | 90° |
| Cell volume | 5449 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1562 |
| Residual factor for significantly intense reflections | 0.1468 |
| Weighted residual factors for significantly intense reflections | 0.3321 |
| Weighted residual factors for all reflections included in the refinement | 0.3377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4073384.cif |
| 178622 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/33. |
4073384.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073384.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073384.cif |
| 46311 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073384 via cif-deposit CGI script. |
4073384.cif |
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