Information card for entry 2011427

Structure parameters

• Chemical name: η(1‒5)-4-ferrocenyl-1,2,5,6-tetrakis(trimethylsilyl)cyclohexa-2,4-dien-1-yl- (η^5^-cyclopentadienyl)titanium(II)
• Formula: C33 H52 Fe Si4 Ti
• Calculated formula: C33 H52 Fe Si4 Ti
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[c]12[Ti]([cH]13)([c]21[Si](C)(C)C)([c]12[Si](C)(C)C)([c]21[Si](C)(C)C)([c]13[Si](C)(C)C)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
• Title of publication: A ferrocenyl-substituted pseudotitanocene complex
• Authors of publication: Štěpnička, Petr; Císařová, Ivana; Horáček, Michal; Mach, Karel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1204 - 1205
• a: 10.1311 ± 0.0003 Å
• b: 12.2128 ± 0.0004 Å
• c: 14.3972 ± 0.0005 Å
• α: 82.423 ± 0.002°
• β: 80.855 ± 0.003°
• γ: 82.344 ± 0.002°
• Cell volume: 1731.85 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes