Information card for entry 4072227

Structure parameters

• Formula: C31 H43 Si Ti
• Calculated formula: C31 H43 Si Ti
• SMILES: [Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=C9[Si](C)(C)C)c1ccccc1)[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: 8.6571 ± 0.0002 Å
• b: 11.5401 ± 0.0003 Å
• c: 14.2383 ± 0.0003 Å
• α: 99.8037 ± 0.001°
• β: 90.9041 ± 0.0013°
• γ: 103.774 ± 0.0012°
• Cell volume: 1359.02 ± 0.06 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: 0.0436
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No