Information card for entry 4077340

Structure parameters

• Common name: Titanocene bis(pentafluoro)hydridoborate
• Formula: C44 H24 B2 F20 Ti2
• Calculated formula: C22 H12 B F10 Ti
• SMILES: [Ti]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]5[cH]6[cH]7[cH]81)[H][B]([H]9)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.5832 ± 0.001 Å
• b: 12.6341 ± 0.001 Å
• c: 15.697 ± 0.001 Å
• α: 90.619 ± 0.01°
• β: 109.471 ± 0.01°
• γ: 110.541 ± 0.01°
• Cell volume: 2006.7 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4077337
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No