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Information card for entry 4105999
Preview
| Coordinates | 4105999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H49 Cl2 F6 P Sn2 Ti |
|---|---|
| Calculated formula | C30 H49 Cl2 F6 P Sn2 Ti |
| SMILES | [Ti]123456789%10%11%12[cH]%13[c]4([Sn]([Sn]([C]%14%12=[CH]5[CH]6=[CH]7[CH]8=[CH]9[CH]%10=[CH]%11%14)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[cH]3[cH]2[cH]1%13.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl |
| Title of publication | Selective Dilithiation of [Ti(η5-C5H5)(η8-C8H8)] and Subsequent Conversion into Neutral and Cationic ansa-Complexes |
| Authors of publication | Holger Braunschweig; Marco Fuss; Thomas Kupfer; Krzysztof Radacki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 5780 - 5783 |
| a | 14.1403 ± 0.0014 Å |
| b | 15.4363 ± 0.0015 Å |
| c | 18.3855 ± 0.0019 Å |
| α | 107.964 ± 0.004° |
| β | 107.45 ± 0.004° |
| γ | 91.856 ± 0.004° |
| Cell volume | 3607.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0213 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178805 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59. |
4105999.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105999.cif |
| 52781 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105999 via cif-deposit CGI script. |
4105999.cif |
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Users of the data should acknowledge the original authors of the
structural data.