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Information card for entry 4076857
Preview
| Coordinates | 4076857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H41 Cl Si2 Ti |
|---|---|
| Calculated formula | C26 H41 Cl Si2 Ti |
| SMILES | [Ti]123456789%10(Cl)[c]%11([c]1([c]2([c]3([c]4%11[Si]([C@@H]5C=CC[Si]([c]1%10[c]6([c]7([c]8([c]91C)C)C)C)(C)C)(C)C)C)C)C)C |
| Title of publication | Reduction-Induced Cyclization and Redox Reactions of Fully Methylated Titanocene Dichlorides Bearing Pendant Alkenyldimethylsilyl Groups, [TiCl2{η5-C5Me4(SiMe2R)}2] (R = Vinyl and Allyl) |
| Authors of publication | Lukešová, Lenka; Štěpnička, Petr; Fejfarová, Karla; Gyepes, Róbert; Císařová, Ivana; Horáček, Michal; Kubišta, Jiří; Mach, Karel |
| Journal of publication | Organometallics |
| Year of publication | 2002 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 2639 |
| a | 8.6141 ± 0.0003 Å |
| b | 16.0382 ± 0.0008 Å |
| c | 9.9644 ± 0.0003 Å |
| α | 90° |
| β | 109.099 ± 0.002° |
| γ | 90° |
| Cell volume | 1300.85 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178657 (current) | 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 4/07/68. |
4076857.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076857.cif |
| 54092 | 2012-04-20 | cif/ Adding structures of 4076856, 4076857, 4076858, 4076859 via cif-deposit CGI script. |
4076857.cif |
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Users of the data should acknowledge the original authors of the
structural data.