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Information card for entry 2243589
Preview
| Coordinates | 2243589.cif |
|---|---|
| Structure factors | 2243589.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[η^5^-(<i>tert</i>-butoxycarbonyl)cyclopentadienyl]dichloridotitanium(IV) |
|---|---|
| Formula | C20 H26 Cl2 O4 Ti |
| Calculated formula | C20 H26 Cl2 O4 Ti |
| SMILES | [Ti]12345678(Cl)(Cl)([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)OC(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)OC(C)(C)C |
| Title of publication | Synthesis and characterization of a <i>tert-</i>butyl ester-substituted titanocene dichloride: ^<i>t^-BuOOC</i>Cp~2~TiCl~2~ |
| Authors of publication | McCarthy, Jackson S.; McMillen, Colin D.; Pienkos, Jared A.; Wagenknecht, Paul S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1562 - 1565 |
| a | 29.3802 ± 0.0019 Å |
| b | 10.8106 ± 0.0007 Å |
| c | 13.6002 ± 0.0009 Å |
| α | 90° |
| β | 91.214 ± 0.003° |
| γ | 90° |
| Cell volume | 4318.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255928 (current) | 2020-09-05 | cif/ hkl/ Adding structures of 2243589 via cif-deposit CGI script. |
2243589.cif 2243589.hkl |
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Users of the data should acknowledge the original authors of the
structural data.