Information card for entry 2239470

Structure parameters

• Chemical name: Poly[(μ~3~-3,5-dinitrobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(μ~2~-hydroxido-κ^2^<i>O</i>:<i>O</i>)copper(II)]
• Formula: C7 H4 Cu N2 O7
• Calculated formula: C7 H4 Cu N2 O7
• SMILES: [Cu]1(OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)(O)[O]=C(O[Cu][OH]1)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Poly[(μ~3~-3,5-dinitrobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(μ~2~-hydroxido-κ^2^<i>O</i>:<i>O</i>)copper(II)]
• Authors of publication: Sinha, B.; Dey, G. C.; Sarkar, B.; Roy, A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: m112 - m113
• a: 7.4665 ± 0.0002 Å
• b: 17.7858 ± 0.0005 Å
• c: 6.6821 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 887.37 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes