Information card for entry 4072238

Structure parameters

• Formula: C22 H33 Cl Ti
• Calculated formula: C22 H33 Cl Ti
• SMILES: [Ti]123456789(Cl)([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)CCC9)[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: 15.3776 ± 0.0004 Å
• b: 15.3776 ± 0.0004 Å
• c: 8.3838 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1982.52 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No