Information card for entry 4072231

Structure parameters

• Formula: C30 H49 Si2 Ti
• Calculated formula: C30 H49 Si2 Ti
• SMILES: [Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=C9[Si](C)(C)C)C(=C)[Si](C)(C)C)[c]1([c]5([c]6([c]7([c]81C)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: 9.0306 ± 0.0002 Å
• b: 11.9583 ± 0.0003 Å
• c: 14.7172 ± 0.0002 Å
• α: 89.3701 ± 0.0013°
• β: 82.0966 ± 0.0013°
• γ: 71.3318 ± 0.001°
• Cell volume: 1490.48 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No