Information card for entry 4073071

Structure parameters

• Formula: C51 H14 B2 F30 N2
• Calculated formula: C51 H14 B2 F30 N2
• SMILES: C(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)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.c1ccccc1.c1ccccc1
• 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: 19.351 ± 0.002 Å
• b: 12.1862 ± 0.0018 Å
• c: 21.235 ± 0.002 Å
• α: 90°
• β: 100.412 ± 0.009°
• γ: 90°
• Cell volume: 4925.1 ± 1 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No