Information card for entry 4309370

Structure parameters

• Common name: Compound 1d
• Formula: C27 H13 B Cl2 F15 N
• Calculated formula: C27 H13 B Cl2 F15 N
• SMILES: [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)[NH2]C(c1ccccc1)C.C(Cl)Cl
• Title of publication: Intra- and Intermolecular N-H...F-C Hydrogen-Bonding Interactions in Amine Adducts of Tris(pentafluorophenyl)borane and -alane
• Authors of publication: Andrew J. Mountford; Simon J. Lancaster; Simon J. Coles; Peter N. Horton; David L. Hughes; Michael B. Hursthouse; Mark E. Light
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5921 - 5933
• a: 10.736 ± 0.002 Å
• b: 8.756 ± 0.0018 Å
• c: 29.33 ± 0.006 Å
• α: 90°
• β: 96.6 ± 0.03°
• γ: 90°
• Cell volume: 2738.9 ± 1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No