Information card for entry 4072230

Structure parameters

• Formula: C30 H45 Ti
• Calculated formula: C30 H45 Ti
• SMILES: [Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=C9C(=C)CCC)CCC)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Insertion of Internal Alkynes and Ethene into Permethylated Singly Tucked-in Titanocene
• Authors of publication: Pinkas, J.; Císařová, I.; Gyepes, R.; Horáček, M.; Kubišta, J.; Čejka, J.; Gómez-Ruiz, S.; Hey-Hawkins, E.; Mach, K.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5532
• a: 14.953 ± 0.0007 Å
• b: 17.0466 ± 0.0004 Å
• c: 21.464 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5471.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No