Information card for entry 2200887

Structure parameters

• Chemical name: bis(pyrazine-2-caboxamide)bis(trifluoromethanesulphonato)copper(II) monohydrate
• Formula: C12 H12 Cu F6 N6 O9 S2
• Calculated formula: C12 H12 Cu F6 N6 O9 S2
• SMILES: [Cu]12([O]=C(c3[n]1ccnc3)N)([O]=C(c1[n]2ccnc1)N)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.O
• Title of publication: Bis(pyrazine-2-carboxamide)bis(trifluoromethanesulfonato)copper(II) monohydrate
• Authors of publication: Kristiansson, Olof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: m130 - m132
• a: 8.9014 ± 0.0007 Å
• b: 13.7809 ± 0.0011 Å
• c: 18.891 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2317.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes