Information card for entry 4073073

Structure parameters

• Formula: C42 H12 B2 F25 O V
• Calculated formula: C42 H12 B2 F25 O V
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)OB(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[cH]12[cH]3[cH]4[cH]5[cH]6[cH]1[V]1789%1023456[cH]2[cH]1[cH]7[cH]8[cH]9[cH]%102
• 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: 11.9438 ± 0.0019 Å
• b: 12.909 ± 0.002 Å
• c: 15.175 ± 0.002 Å
• α: 97.186 ± 0.013°
• β: 108.126 ± 0.014°
• γ: 111.383 ± 0.015°
• Cell volume: 1993.9 ± 0.6 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No