Information card for entry 8103295

Structure parameters

• Formula: C24 H26 Cu N4 O10 S2
• Calculated formula: C24 H26 Cu N4 O10 S2
• SMILES: [Cu]12([n]3ccccc3C=[N]1c1ccc(S(=O)(=O)[O-])cc1)([n]1ccccc1C=[N]2c1ccc(S(=O)(=O)[O-])cc1)([OH2])[OH2].O.O
• Title of publication: Crystal structure of diaquabis{4-[(2-pyridylmethylidene)amino]benzenesulfonato-k2N,N']copper(II) dihydrate, Cu(C12H9N2O3S)2(H2O)2 · 2H2O
• Authors of publication: Xiu-Ju Yin; Miao Ou-Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 66
• a: 9.5382 ± 0.0015 Å
• b: 11.2574 ± 0.0018 Å
• c: 14.446 ± 0.002 Å
• α: 98.669 ± 0.002°
• β: 104.433 ± 0.002°
• γ: 104.77 ± 0.002°
• Cell volume: 1414 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No