Information card for entry 4110972

Structure parameters

• Formula: C51 H79 N2 P Ti
• Calculated formula: C51 H79 N2 P Ti
• SMILES: [Ti]1(=Pc2c(cc(cc2C(C)C)C(C)C)C(C)C)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Neutral and Zwitterionic Low-Coordinate Titanium Complexes Bearing the Terminal Phosphinidene Functionality. Structural, Spectroscopic, Theoretical, and Catalytic Studies Addressing the Ti-P Multiple Bond
• Authors of publication: Guangyu Zhao; Falguni Basuli; Uriah J. Kilgore; Hongjun Fan; Halikhedkar Aneetha; John C. Huffman; Gang Wu; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13575 - 13585
• a: 11.104 ± 0.002 Å
• b: 21.191 ± 0.004 Å
• c: 21.135 ± 0.004 Å
• α: 90°
• β: 102.302 ± 0.005°
• γ: 90°
• Cell volume: 4859 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No