Information card for entry 2231647

Structure parameters

• Chemical name: <i>catena</i>-Poly[copper(II)-bis(μ-2-ethyl-5-methylimidazole-4-sulfonato- κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)]
• Formula: C12 H18 Cu N4 O6 S2
• Calculated formula: C12 H18 Cu N4 O6 S2
• SMILES: [Cu]123(OS(=O)(c4[n]3c([nH]c4C)CC)=[O][Cu]3OS(=O)(=[O]2)c2[n]3c([nH]c2C)CC)(OS(=O)(=O)c2[n]1c([nH]c2C)CC)OS(=O)(=O)c1nc[nH]c1
• Title of publication: <i>catena</i>-Poly[copper(II)-bis(μ-2-ethyl-5-methylimidazole-4-sulfonato-κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)]
• Authors of publication: Purdy, Andrew P.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1303 - m1304
• a: 5.0732 ± 0.0004 Å
• b: 11.8367 ± 0.001 Å
• c: 13.681 ± 0.0011 Å
• α: 90°
• β: 94.473 ± 0.007°
• γ: 90°
• Cell volume: 819.04 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes