Information card for entry 4074876

Structure parameters

• Formula: C28 H11 B F15 O V
• Calculated formula: C28 H11 B F15 O V
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[V]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)[OH][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: 11.9753 ± 0.0009 Å
• b: 17.2725 ± 0.0013 Å
• c: 12.4722 ± 0.0009 Å
• α: 90°
• β: 103.225 ± 0.006°
• γ: 90°
• Cell volume: 2511.4 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0575
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No