Information card for entry 2237703

Structure parameters

• Chemical name: Hexaaquacopper(II) bis(tetrafluoridoborate)‒pyrazine 1,4-dioxide (1/3)
• Formula: C12 H24 B2 Cu F8 N6 O12
• Calculated formula: C12 H24 B2 Cu F8 N6 O12
• SMILES: [B](F)(F)(F)[F-].[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2].c1n(=O)ccn(c1)=O.c1n(=O)ccn(c1)=O.c1n(=O)ccn(c1)=O.[B](F)(F)(F)[F-]
• Title of publication: Hexaaquacopper(II) bis(tetrafluoridoborate)‒pyrazine 1,4-dioxide (1/3)
• Authors of publication: Wikaira, Jan L.; Landee, Christopher P.; Turnbull, Mark M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m229 - m230
• a: 6.4001 ± 0.0004 Å
• b: 10.2719 ± 0.0007 Å
• c: 10.9162 ± 0.0008 Å
• α: 110.928 ± 0.006°
• β: 104.327 ± 0.006°
• γ: 93.937 ± 0.005°
• Cell volume: 639.6 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes