Information card for entry 7027206

Structure parameters

• Formula: C78 H56 B3 F45 N2 O4 W
• Calculated formula: C78 H56 B3 F45 N2 O4 W
• SMILES: [W](=O)(O[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)(O[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)O[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.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Adducts of the Lewis acid [B(C6F5)3] with transition metal oxo compounds
• Authors of publication: Barrado, Georgina; Doerrer, Linda; Green, Malcolm L. H.; Leech, Michael A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1061
• a: 16.157 ± 0.001 Å
• b: 21.204 ± 0.001 Å
• c: 23.912 ± 0.001 Å
• α: 90°
• β: 92.731 ± 0.002°
• γ: 90°
• Cell volume: 8182.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0301
• Goodness-of-fit parameter for significantly intense reflections: 1.0941
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No