Information card for entry 1512820

Structure parameters

• Formula: C27 H28 Cl4 Cu N2 O9
• Calculated formula: C27 H28 Cl4 Cu N2 O9
• SMILES: [Cu]1([n]2ccccc2)([n]2ccccc2)[OH]c2cc(O)cc(c2)C(=O)O[Cu]([n]2ccccc2)([n]2ccccc2)(OC(=O)c2cc(O)cc(O)c2)([OH]c2cc(O)cc(c2)C(=O)O1)[OH]c1cc(O)cc(c1)C(=O)[O-].OC.C(Cl)Cl.C(Cl)Cl.OC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Polymorphs or solvates? Coordination of 3,5-dihydroxybenzoate to copper and zinc metal centers
• Authors of publication: Linsheng Feng; Zhichao Chen; Matthias Zeller; Rudy L. Luck
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 729 - 740
• a: 13.532 ± 0.002 Å
• b: 15.229 ± 0.003 Å
• c: 15.657 ± 0.003 Å
• α: 90°
• β: 105.488 ± 0.003°
• γ: 90°
• Cell volume: 3109.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No