Information card for entry 4110973

Structure parameters

• Formula: C78 H85 B F16.57 N2 P Ti
• Calculated formula: C78 H84 B F16.574 N2 P Ti
• 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: 14.5495 ± 0.001 Å
• b: 20.0614 ± 0.0014 Å
• c: 24.8462 ± 0.0017 Å
• α: 90°
• β: 90.677 ± 0.002°
• γ: 90°
• Cell volume: 7251.7 ± 0.9 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No