Information card for entry 4083875

Structure parameters

• Formula: C26 H43 Cl Si Ti
• Calculated formula: C26 H43 Cl Si 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/[Si](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: 10.813 ± 0.0003 Å
• b: 14.3095 ± 0.0004 Å
• c: 16.6349 ± 0.0004 Å
• α: 90°
• β: 101.634 ± 0.001°
• γ: 90°
• Cell volume: 2521.02 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No