Information card for entry 4065835

Structure parameters

• Formula: C30 H31 Cl2 O P Ti
• Calculated formula: C30 H31 Cl2 O P Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]12345(C(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)=[O]1)(Cl)Cl)C)C)C)C
• Title of publication: Simple Synthesis of (Triphenylphosphoniomethylidene)(pentamethylcyclopentadienyl) titanium(IV) Dichloride and Its Reaction with Carbon Monoxide
• Authors of publication: Liu, Nazhen; Wang, Aichen; Sun, Hongjian; Li, Xiaoyan
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1996
• a: 14.517 ± 0.011 Å
• b: 15.48 ± 0.011 Å
• c: 17.133 ± 0.013 Å
• α: 88.518 ± 0.015°
• β: 73.931 ± 0.014°
• γ: 63.486 ± 0.014°
• Cell volume: 3289 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2588
• Residual factor for significantly intense reflections: 0.1243
• Weighted residual factors for significantly intense reflections: 0.3225
• Weighted residual factors for all reflections included in the refinement: 0.4114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No