Information card for entry 7004515

Structure parameters

• Common name: (C6F5)3BNH3.2(C5H5N)
• Chemical name: (C6F5)3BNH3.2(C5H5N)
• Formula: C28 H13 B F15 N3
• Calculated formula: C28 H13 B F15 N3
• 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)[NH3].c1ccccn1.c1ccccn1
• Title of publication: The synthesis, molecular structure and supramolecular architecture of complexes between the ammonia adduct of tris(pentafluorophenyl)boron and a series of mono and polydentate hydrogen-bond acceptors
• Authors of publication: Fuller, Anna-Marie; Mountford, Andrew J.; Coles, Simon J.; Horton, Peter N.; Hughes, David L.; Hursthouse, Michael B.; Male, Louise; Lancaster, Simon J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 45
• Pages of publication: 6381 - 6392
• a: 9.9845 ± 0.0014 Å
• b: 25.873 ± 0.002 Å
• c: 10.7558 ± 0.0011 Å
• α: 90°
• β: 105.237 ± 0.009°
• γ: 90°
• Cell volume: 2680.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No