Information card for entry 4074136

Structure parameters

• Formula: C48 H4 B2 F30 N4
• Calculated formula: C48 H4 B2 F30 N4
• SMILES: [B]([N]#CC(C#N)=C1C=CC(=C(C#[N][B](c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)C#N)C=C1)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(F)c(c(c1F)F)F)F
• Title of publication: B(C6F5)3Adducts of TCNE− and TCNQ−Vanadium Complexes as New Building Blocks for Molecule-Based Magnets
• Authors of publication: Choukroun, Robert; Lorber, Christian; de Caro, Dominique; Vendier, Laure
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4243
• a: 11.0537 ± 0.0011 Å
• b: 14.0758 ± 0.0015 Å
• c: 14.711 ± 0.0014 Å
• α: 90°
• β: 98.25 ± 0.012°
• γ: 90°
• Cell volume: 2265.2 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• 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: 0.132
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No