Information card for entry 4071447

Structure parameters

• 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 ų
• 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