Information card for entry 2006945

Structure parameters

• Chemical name: catena-poly[bis(nicotinamide-N^1^)diaquacopper(II)-μ-sulfato-O:O']
• Formula: C12 H16 Cu N4 O8 S
• Calculated formula: C12 H16 Cu N4 O8 S
• SMILES: [Cu]([OH2])([OH2])(OS(=O)(=O)[O-])([n]1cc(ccc1)C(=O)N)([n]1cc(ccc1)C(=O)N)OS(=O)(=O)O[Cu]([OH2])([OH2])([n]1cc(ccc1)C(=O)N)[n]1cc(ccc1)C(=O)N
• Title of publication: <i>catena</i>-Poly[diaquabis(nicotinamide-<i>N</i>^1^)copper(II)-μ-sulfato-<i>O</i>:<i>O</i>']
• Authors of publication: Kozlevčar, Bojan; Leban, Ivan; Sieler, Joachim; Šegedin, Primož
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 39 - 41
• a: 11.019 ± 0.002 Å
• b: 6.844 ± 0.002 Å
• c: 21.424 ± 0.003 Å
• α: 90°
• β: 93.8 ± 0.01°
• γ: 90°
• Cell volume: 1612.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No