Information card for entry 4072350

Structure parameters

• Formula: C68 H87 B F20 N O P Ti
• Calculated formula: C68 H87 B F20 N O P Ti
• SMILES: [Ti]1234([O]5CCCC5)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)CC(/C=C/C(C)(C)C)C(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.CCCCCC
• 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: 23.554 ± 0.007 Å
• b: 13.974 ± 0.005 Å
• c: 24.053 ± 0.005 Å
• α: 90°
• β: 118.863 ± 0.015°
• γ: 90°
• Cell volume: 6933 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No