Information card for entry 2223419

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaqua(1,2,3-benzothiadiazole-7-carboxylato- κ<i>O</i>)copper(II)]-μ-1,2,3-benzothiadiazole-7-carboxylato- κ^2^<i>N</i>^2^:<i>O</i>]
• Formula: C14 H10 Cu N4 O6 S2
• Calculated formula: C14 H10 Cu N4 O6 S2
• SMILES: [Cu](OC(=O)c1cccc2nnsc12)([OH2])([OH2])([n]1sc2c(C(=O)[O-])cccc2n1)OC(=O)c1cccc2n[n]([Cu]([OH2])([OH2])OC(=O)c3cccc4nnsc34)sc12
• Title of publication: <i>catena</i>-Poly[[diaqua(1,2,3-benzothiadiazole-7-carboxylato-κ<i>O</i>)copper(II)]-μ-1,2,3-benzothiadiazole-7-carboxylato-κ^2^<i>N</i>^2^:<i>O</i>]
• Authors of publication: Zhang, Guo-Ying; Zhang, Xin; Xu, Hai-Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: m1181 - m1182
• a: 9.0061 ± 0.0018 Å
• b: 9.4989 ± 0.0019 Å
• c: 11.274 ± 0.002 Å
• α: 86.62 ± 0.03°
• β: 70 ± 0.03°
• γ: 76.69 ± 0.03°
• Cell volume: 881.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes