Information card for entry 4072237

Structure parameters

• Formula: C34 H53 Cl Si Ti
• Calculated formula: C34 H53 Cl Si Ti
• SMILES: [Ti]123456789(Cl)([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=C1[Si](C(C(C)(C)C)=C91)(C)C)C(C)(C)C)[C]1(=[C]8([C]7(=[C]6(C51C)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: 31.7739 ± 0.0005 Å
• b: 20.4057 ± 0.0003 Å
• c: 11.187 ± 0.0001 Å
• α: 90°
• β: 109.552 ± 0.0009°
• γ: 90°
• Cell volume: 6835.04 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No