Information card for entry 1512822

Structure parameters

• Formula: C26 H25.5 Cl2.5 N2 O8.75 Zn
• Calculated formula: C26 H25.5 Cl2.5 N2 O8.75 Zn
• SMILES: [Zn]([n]1ccccc1)([n]1ccccc1)(OC(=O)c1cc(O)cc(O)c1)OC(=O)c1cc(O)cc(O)c1.C(Cl)Cl.OC
• 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: 11.236 ± 0.004 Å
• b: 11.941 ± 0.005 Å
• c: 12.956 ± 0.003 Å
• α: 110.64 ± 0.03°
• β: 98.48 ± 0.02°
• γ: 110.5 ± 0.03°
• Cell volume: 1449.1 ± 1.1 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: 0.0921
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No