Information card for entry 4083874

Structure parameters

• Formula: C27 H43 Cl Ti
• Calculated formula: C27 H43 Cl Ti
• SMILES: [Ti]12345678(Cl)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)/C(=C/C(C)(C)C)C
• Title of publication: Steric Effects in Reactions of Decamethyltitanocene Hydride with Internal Alkynes, Conjugated Diynes, and Conjugated Dienes
• Authors of publication: Pinkas, Jiří; Gyepes, Róbert; Císařová, Ivana; Kubišta, Jiří; Horáček, Michal; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140702161538000
• a: 10.1729 ± 0.0004 Å
• b: 13.9162 ± 0.0006 Å
• c: 17.7504 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2512.89 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No