Information card for entry 4072226

Structure parameters

• Formula: C26 H41 Si Ti
• Calculated formula: C26 H41 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)C)[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: 34.8395 ± 0.0014 Å
• b: 8.5922 ± 0.0003 Å
• c: 20.4083 ± 0.0008 Å
• α: 90°
• β: 125.774 ± 0.0015°
• γ: 90°
• Cell volume: 4956.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No