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Information card for entry 4071447
Preview
| Coordinates | 4071447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ((Chloro-bis(η^5^-pentadienyl)-titanium-oxy)-(benzo[b]thien-2-yl)-methylidene) -(pentacarbonyl)-chromium dichloromethane solvate |
|---|---|
| Formula | C25 H17 Cl3 Cr O6 S Ti |
| Calculated formula | C25 H17 Cl3 Cr O6 S Ti |
| SMILES | [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])C(=[O][Ti]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51)c1sc2c(c1)cccc2.ClCCl |
| Title of publication | Steric and Electronic Effects of Metal-Containing Substituents in Fischer Carbene Complexes of Chromium |
| Authors of publication | Bezuidenhout, Daniela I.; van der Watt, Elisia; Liles, David C.; Landman, Marilé; Lotz, Simon |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 11 |
| Pages of publication | 2447 |
| a | 11.3041 ± 0.0012 Å |
| b | 11.5751 ± 0.0012 Å |
| c | 12.2429 ± 0.0013 Å |
| α | 66.52 ± 0.002° |
| β | 88.797 ± 0.002° |
| γ | 67.038 ± 0.002° |
| Cell volume | 1335.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2111 |
| Residual factor for significantly intense reflections | 0.1185 |
| Weighted residual factors for significantly intense reflections | 0.3193 |
| Weighted residual factors for all reflections included in the refinement | 0.3474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178603 (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 4/07/14. |
4071447.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071447.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071447.cif |
| 43846 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071447 via cif-deposit CGI script. |
4071447.cif |
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