Information card for entry 4112547

Structure parameters

• Formula: C50 H50 B Br F20 N O P Ti
• Calculated formula: C50 H50 B Br F20 N O P Ti
• SMILES: Br[Ti]1234([O]5CCCC5)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 10.597 ± 0.003 Å
• b: 16.036 ± 0.004 Å
• c: 15.346 ± 0.005 Å
• α: 90°
• β: 92.82 ± 0.011°
• γ: 90°
• Cell volume: 2604.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No