Information card for entry 4077341

Structure parameters

• Formula: C108 H93 B3 F45 O6 Ti3
• Calculated formula: C108 H93 B3 F45 O6 Ti3
• Title of publication: Hydride Ion Abstraction from Titanocene Cyclic Organohydroborates, Cp2Ti{(μ-H)2BR2} (R2= C4H8, C5H10, C8H14), as a Function of Solvent
• Authors of publication: Plečnik, Christine E.; Liu, Fu-Chen; Liu, Shengming; Liu, Jianping; Meyers, Edward A.; Shore, Sheldon G.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 16
• Pages of publication: 3599
• a: 14.8789 ± 0.001 Å
• b: 52.512 ± 0.002 Å
• c: 14.9146 ± 0.001 Å
• α: 90°
• β: 114.85 ± 0.01°
• γ: 90°
• Cell volume: 10574.1 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1235
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4077338
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No