Information card for entry 4072351

Structure parameters

• Formula: C34 H65 Cl N P Ti
• Calculated formula: C34 H65 Cl N P Ti
• SMILES: [Ti]1234(Cl)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)CC(/C=C/C(C)(C)C)C(C)(C)C
• Title of publication: Selective Catalytic Dimerization of Neohexene by [Cp*Ti(NPtBu3)Me][B(C6F5)4]
• Authors of publication: Friesen, Dawn M.; Piers, Warren E.; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6596
• a: 19.162 ± 0.003 Å
• b: 16.439 ± 0.003 Å
• c: 24.513 ± 0.004 Å
• α: 90°
• β: 110.692 ± 0.01°
• γ: 90°
• Cell volume: 7224 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No