Information card for entry 4115156

Structure parameters

• Formula: C36 H84 Al4 N2 P2 Ti2
• Calculated formula: C36 H84 Al4 N2 P2 Ti2
• SMILES: [Ti]123456[Ti]789%10([Al](C)(C)([CH3]8)[CH2]49[Al]1([N]3=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C)[Al]([N]7=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)(C)[CH2]6%10[Al]2(C)(C)[CH3]5
• Title of publication: Divergent Pathways of C-H Bond Activation: Reactions of (t-Bu3PN)2TiMe2 with Trimethylaluminum
• Authors of publication: James E. Kickham; Frédéric Guérin; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11486 - 11494
• a: 12.8215 ± 0.0001 Å
• b: 18.7191 ± 0.0001 Å
• c: 19.8293 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4759.17 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1684
• 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