Information card for entry 4076767

Structure parameters

• Formula: C36.5 H19 B F15 N
• Calculated formula: C36.5 H19 B F15 N
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]([N](=C(C)c1ccccc1)Cc1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Cc1ccccc1
• Title of publication: Solution and Solid-State Characteristics of Imine Adducts with Tris(pentafluorophenyl)borane
• Authors of publication: Blackwell, James M.; Piers, Warren E.; Parvez, Masood; McDonald, Robert
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1400
• a: 22.0355 ± 0.0016 Å
• b: 15.8326 ± 0.0011 Å
• c: 20.3764 ± 0.0014 Å
• α: 90°
• β: 115.582 ± 0.0013°
• γ: 90°
• Cell volume: 6412 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2188
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No