Information card for entry 4074137

Structure parameters

• Formula: C70 H28 B2 F30 N4 O0.5 V2
• Calculated formula: C70 H28 B2 F30 N4 O0.5 V2
• SMILES: [V]12345678([cH]9[cH]6[cH]7[cH]2[cH]19)([N]#CC(C#[N][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C=C1)=C(C#[N][V]12679%10%11%12([cH]%13[cH]7[cH]6[cH]2[cH]1%13)[cH]1[cH]%12[cH]9[cH]%10[cH]%111)C#[N][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[cH]1[cH]8[cH]3[cH]4[cH]51.O1CCCC1
• 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: 13.93 ± 0.002 Å
• b: 15.254 ± 0.0018 Å
• c: 16.058 ± 0.002 Å
• α: 88.542 ± 0.01°
• β: 79.395 ± 0.013°
• γ: 82.774 ± 0.012°
• Cell volume: 3327.2 ± 0.8 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: 0.1237
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No