Information card for entry 4112546

Structure parameters

• Formula: C50 H51 B F20 N O P Ti
• Calculated formula: C50 H51 B F20 N O P Ti
• SMILES: [TiH]1234([O]5CCCC5)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1(c(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
• 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: 12.517 ± 0.002 Å
• b: 14.815 ± 0.002 Å
• c: 14.984 ± 0.003 Å
• α: 96.751 ± 0.006°
• β: 111.708 ± 0.007°
• γ: 94.706 ± 0.007°
• Cell volume: 2539.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No