Information card for entry 7021676

Structure parameters

• Formula: C46 H63 N5 Ti
• Calculated formula: C46 H63 N5 Ti
• SMILES: c1(c(cccc1C(C)C)C(C)C)N[Ti](=Nc1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)([n]1ccccc1)[n]1ccccc1
• Title of publication: Novel aspects of the transamination reaction between Ti(NMe2)4 and primary amines.
• Authors of publication: Lorber, Christian; Vendier, Laure
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12203 - 12219
• a: 9.6975 ± 0.0005 Å
• b: 12.1115 ± 0.0006 Å
• c: 22.0445 ± 0.001 Å
• α: 80.776 ± 0.002°
• β: 79.744 ± 0.002°
• γ: 73.268 ± 0.002°
• Cell volume: 2423.5 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No