Information card for entry 4071450

Structure parameters

• Chemical name: (μ~2~-(ferrocen-1,1'-diyl)-(bis(η^5^-cyclopentadienyl)-dioxy-titanium- O,O')-dimethylidene-C,C')-bis(pentacarbonyl-chromium)
• Formula: C32 H18 Cr2 Fe O12 Ti
• Calculated formula: C32 H18 Cr2 Fe O12 Ti
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])C1=[O][Ti]23456789([O]=C([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%191[cH]%12[cH]%13[cH]%14[cH]%15%19)[cH]%10[cH]%16[cH]%17[cH]%11%18)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 9.9813 ± 0.0004 Å
• b: 15.865 ± 0.0007 Å
• c: 20.1457 ± 0.0009 Å
• α: 90°
• β: 101.723 ± 0.001°
• γ: 90°
• Cell volume: 3123.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No