Information card for entry 4072225

Structure parameters

• Formula: C34 H39 Ti
• Calculated formula: C34 H39 Ti
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Ti]17893456(C(=C(C2)c2ccccc2)c2ccccc2)[c]2([c]1([c]7([c]8([c]92C)C)C)C)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: 10.0271 ± 0.0003 Å
• b: 13.3244 ± 0.0004 Å
• c: 20.5151 ± 0.0005 Å
• α: 90°
• β: 95.788 ± 0.003°
• γ: 90°
• Cell volume: 2726.95 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No