Information card for entry 4074139

Structure parameters

• Formula: C120 H52 B4 F60 N8 O4 V2
• Calculated formula: C120 H52 B4 F60 N8 O4 V2
• SMILES: C1C(=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][V]23456789([N]#CC(=C(C#[N][B](c%10c(c(c(c(c%10F)F)F)F)F)(c%10c(c(c(c(c%10F)F)F)F)F)c%10c(c(c(c(c%10F)F)F)F)F)C#[N][V]%10%11%12%13%14%15%16%17([N]#1)([cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]%16[cH]%17[cH]%15[cH]%141)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)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]9[cH]2[cH]8[cH]71)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.C1CCCO1.C1OCCC1.C1CCCO1.C1OCCC1
• 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: 14.014 ± 0.002 Å
• b: 14.414 ± 0.002 Å
• c: 16.177 ± 0.003 Å
• α: 68.269 ± 0.015°
• β: 85.017 ± 0.012°
• γ: 80.614 ± 0.013°
• Cell volume: 2993.6 ± 0.9 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2305
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No