Information card for entry 7208675

Structure parameters

• Common name: 4-BP BF4
• Chemical name: 4-Bromopyridinium tetrafluoroborate
• Formula: C5 H5 B Br F4 N
• Calculated formula: C5 H5 B Br F4 N
• SMILES: [B](F)(F)(F)[F-].c1cc(Br)cc[nH+]1
• Title of publication: Effect of intermolecular interactions on the molecular structure; theoretical study and crystal structures of 4-bromopyridinium tetrafluoroborate and diaqua(3-bromopyridine)difluorocopper(ii)
• Authors of publication: Awwadi, Firas F.; Haddad, Salim F.; Twamley, Brendan; Willett, Roger D.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6761
• a: 5.2238 ± 0.0006 Å
• b: 22.95 ± 0.003 Å
• c: 7.402 ± 0.0008 Å
• α: 90°
• β: 107.64 ± 0.009°
• γ: 90°
• Cell volume: 845.67 ± 0.18 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No