Information card for entry 7208676

Structure parameters

• Common name: (3-Brpy)CuF2.2H2O
• Formula: C5 H8 Br Cu F2 N O2
• Calculated formula: C5 H8 Br Cu F2 N O2
• SMILES: c1(ccc[n](c1)[Cu](F)(F)([OH2])[OH2])Br
• 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: 7.7096 ± 0.0014 Å
• b: 6.7687 ± 0.0012 Å
• c: 8.5459 ± 0.0015 Å
• α: 90°
• β: 105.241 ± 0.004°
• γ: 90°
• Cell volume: 430.27 ± 0.13 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No