Information card for entry 7004521

Structure parameters

• Common name: AnnaF1a
• Formula: C23 H9 B Cl2 F15 N3
• Calculated formula: C23 H9 B Cl2 F15 N3
• SMILES: C(Cl)Cl.[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)[NH3].c1cnccn1
• 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: 7.7724 ± 0.0009 Å
• b: 29.639 ± 0.003 Å
• c: 11.8275 ± 0.0007 Å
• α: 90°
• β: 110.192 ± 0.008°
• γ: 90°
• Cell volume: 2557.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No