Information card for entry 7004518

Structure parameters

• Common name: AnnaF15
• Formula: C25 H21 B Cl2 F15 N3
• Calculated formula: C25 H21 B Cl2 F15 N3
• SMILES: [NH3][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+](C)(C)(CCN(C)C)CCl.[Cl-]
• 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: 10.6506 ± 0.0003 Å
• b: 12.674 ± 0.0005 Å
• c: 13.1477 ± 0.0009 Å
• α: 111.107 ± 0.0009°
• β: 106.732 ± 0.0004°
• γ: 104.885 ± 0.003°
• Cell volume: 1450.72 ± 0.13 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0971
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No