Information card for entry 4112545

Structure parameters

• Formula: C82 H64 B2 F40 N2 P2 Ti2
• Calculated formula: C82 H64 B2 F40 N2 P2 Ti2
• SMILES: [Ti]123456([Ti]789%10([N]1=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([N]2=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]1[cH]3[cH]4[cH]5[cH]61.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Isolation and Characterization of a Monomeric Cationic Titanium Hydride
• Authors of publication: Kuangbiao Ma; Warren E. Piers; Yuan Gao; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5668 - 5669
• a: 15.734 ± 0.002 Å
• b: 24.833 ± 0.003 Å
• c: 21.45 ± 0.003 Å
• α: 90°
• β: 102.226 ± 0.008°
• γ: 90°
• Cell volume: 8190.9 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No