Information card for entry 4073070

Structure parameters

• Formula: C53 H17 B2 F30 N2 V
• Calculated formula: C53 H17 B2 F30 N2 V
• SMILES: [B](c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)([N]#C[CH-]C#[N][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)c1c(c(c(c(c1F)F)F)F)F.[V]123456789%10([cH]%11[cH]1[cH]2[c]3(C)[cH]8[cH]7%11)[c]1([cH]9[cH]%10[cH]6[cH]5[cH]41)C
• Title of publication: Reaction of V(C6H6)2with the Borane Adducts of Malononitrile [(C6F5)3B·NCCH2CN·B(C6F5)3] and Water [H2O·B(C6F5)3]
• Authors of publication: Choukroun, Robert; Lorber, Christian; Vendier, Laure
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3604
• a: 18.5441 ± 0.0013 Å
• b: 19.977 ± 0.0016 Å
• c: 15.0623 ± 0.0012 Å
• α: 90°
• β: 103.329 ± 0.009°
• γ: 90°
• Cell volume: 5429.6 ± 0.7 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No