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Information card for entry 4074601
Preview
| Coordinates | 4074601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 Cl3 P Ti |
|---|---|
| Calculated formula | C12 H12 Cl3 P Ti |
| SMILES | [Ti]1234(P5[C]1(=[C]2([C]3(=[CH]45)C)C)c1ccccc1)(Cl)(Cl)Cl |
| Title of publication | Slip‒Inversion‒Slip Mechanism of Phosphametallocene Isomerization. Spectroscopic Characterization of an (η1-Phospholyl)titanium Complex. Synthesis and Structures of Chiral Mono(phospholyl)titanium Complexes |
| Authors of publication | Ahn, Yi Joon; Rubio, Ramel J.; Hollis, T. Keith; Tham, Fook S.; Donnadieu, Bruno |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1079 - 1083 |
| a | 16.7957 ± 0.0013 Å |
| b | 7.112 ± 0.0005 Å |
| c | 12.4481 ± 0.0009 Å |
| α | 90° |
| β | 109.797 ± 0.002° |
| γ | 90° |
| Cell volume | 1399.06 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209812 (current) | 2018-08-16 | cif/4/ Updating bibliography in entries 4060843-4060844, 4074601-4074602. Marking entries 4060843, 4060844 as duplicates of entries 4074602, 4074601. |
4074601.cif |
| 178635 | 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 4/07/46. |
4074601.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074601.cif |
| 48606 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074601 via cif-deposit CGI script. |
4074601.cif |
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Users of the data should acknowledge the original authors of the
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