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Information card for entry 8101966
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| Coordinates | 8101966.cif |
|---|
| Chemical name | bis(pentamethylcyclopentadienyl)difluorotitanum(IV) |
|---|---|
| Formula | C20 H30 F2 Ti |
| Calculated formula | C20 H30 F2 Ti |
| SMILES | [Ti]12345678(F)(F)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C |
| Title of publication | Crystal structure of bis(pentamethylcyclopentadienyl)difluorotitanum (IV), Ti[C~5~(CH~3~)~5~]~2~F~2~ |
| Authors of publication | Nuss, H.; Jansen, M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 206 - 208 |
| a | 15.8806 ± 0.0015 Å |
| b | 15.1194 ± 0.0014 Å |
| c | 16.0682 ± 0.0015 Å |
| α | 90° |
| β | 109.575 ± 0.003° |
| γ | 90° |
| Cell volume | 3635.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101966.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101966.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101966.cif |
| 12705 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101966 via cif-deposit CGI script. |
8101966.cif |
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Users of the data should acknowledge the original authors of the
structural data.