Information card for entry 8102770

Structure parameters

• Chemical name: (2,2'-bipydine)-(methanedisulfonato)copper(II) trihydrate
• Formula: C2.93 H4.27 Cu0.27 N0.53 O2.4 S0.53
• Calculated formula: C11 H16 Cu N2 O9 S2
• SMILES: [Cu]1(OS(=O)(=O)CS(=O)(=O)[O-])([OH2])([n]2ccccc2c2cccc[n]12)[OH2].O
• Title of publication: Crystal structure of diaqua(2,2'-bipydine)-(methanedisulfonato)copper(II) hydrate, Cu(H2O)2(C10H8N2)[CH2(SO3)2] · H2
• Authors of publication: Dao-Cheng Xia; Ying-Ying Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 437
• a: 7.0547 ± 0.0002 Å
• b: 15.0393 ± 0.0004 Å
• c: 15.5866 ± 0.0005 Å
• α: 90°
• β: 101.908 ± 0.003°
• γ: 90°
• Cell volume: 1618.12 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No