Information card for entry 7001421

Structure parameters

• Formula: C31 H41 N3 Ti
• Calculated formula: C31 H41 N3 Ti
• SMILES: C1CCC2=[N]1[Ti]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)(N2c1cc(cc(c1)C)C)=Nc1c(cc(cc1C)C)C
• Title of publication: Titanium hydroamination catalysts bearing a 2-aminopyrrolinato spectator ligand: monitoring the individual reaction steps
• Authors of publication: Weitershaus, Katharina; Ward, Benjamin D.; Kubiak, Raphael; Müller, Carsten; Wadepohl, Hubert; Doye, Sven; Gade, Lutz H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4586 - 4602
• a: 17.143 ± 0.002 Å
• b: 25.07 ± 0.003 Å
• c: 14.5813 ± 0.0018 Å
• α: 90°
• β: 116.658 ± 0.002°
• γ: 90°
• Cell volume: 5600.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No