Information card for entry 1543959

Structure parameters

• Formula: C22 H24 Cu N6 O10
• Calculated formula: C22 H24 Cu N6 O10
• SMILES: c1ccc(c2C(=O)O[Cu]3([n]12)OC(=O)c1c(ccc[n]31)C(=O)[O-])C(=O)[O-].c1[nH]cc(C)[nH+]1.O.c1[nH]cc(C)[nH+]1.O
• Title of publication: Supramolecular assemblies of copper(II)-pyridine-2,3-dicarboxylate complexes with N-donor ligands and clustered water molecules
• Authors of publication: Fatih Semerci; Okan Zafer Yesilel; Halis Olmez; Orhan Buyukgungor
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 407 - 417
• a: 6.8656 ± 0.0008 Å
• b: 8.1719 ± 0.0011 Å
• c: 11.3542 ± 0.0015 Å
• α: 95.23 ± 0.011°
• β: 91.734 ± 0.01°
• γ: 102.113 ± 0.01°
• Cell volume: 619.45 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No