Information card for entry 7004520

Structure parameters

• Common name: AnnaF1
• Formula: C48 H18 B2 F30 N8
• Calculated formula: C48 H18 B2 F30 N8
• SMILES: [B]([NH3])(c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1cnccn1.c1nccnc1.[B]([NH3])(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.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: 7.8554 ± 0.0005 Å
• b: 36.146 ± 0.003 Å
• c: 9.0775 ± 0.0004 Å
• α: 90°
• β: 105.391 ± 0.005°
• γ: 90°
• Cell volume: 2485 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• 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: 0.1426
• Residual factor for significantly intense reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No