Information card for entry 4074875

Structure parameters

• Formula: C28 H11 B F15 V
• Calculated formula: C28 H11 B F15 V
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[V]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)[H][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: Vanadocene-Mediated Ionization of Water in the Aqua Species [H2O·B(C6F5)3]: Structural Characterization of the Hydride and Hydroxide Complexes [Cp2V(μ-H)B(C6F5)3] and [Cp2V(μ-OH)B(C6F5)3]
• Authors of publication: Choukroun, Robert; Lorber, Christian; Vendier, Laure; Lepetit, Christine
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1551
• a: 18.733 ± 0.002 Å
• b: 15.9994 ± 0.0017 Å
• c: 19.453 ± 0.002 Å
• α: 90°
• β: 95.807 ± 0.009°
• γ: 90°
• Cell volume: 5800.5 ± 1.1 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1973
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.743
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No