Information card for entry 2228504

Structure parameters

• Common name: Hexaaquazinc(II)bis[tris(5-carboxypyridine-6-carboxylato)zincate(II)]
• Chemical name: Hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate(II)]
• Formula: C42 H36 N6 O30 Zn3
• Calculated formula: C42 H36 N6 O30 Zn3
• SMILES: c12c(ccc[n]2[Zn]23(OC1=O)([n]1c(c(ccc1)C(=O)O)C(=O)O2)[n]1c(c(ccc1)C(=O)O)C(=O)O3)C(=O)O.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].c12c(ccc[n]2[Zn]23([n]4c(c(ccc4)C(=O)O)C(=O)O2)([n]2c(c(ccc2)C(=O)O)C(=O)O3)OC1=O)C(=O)O
• Title of publication: Hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate(II)]
• Authors of publication: Gharagozlou, Mehrnaz; Langer, Vratislav; Nemati, Andya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1606 - m1607
• a: 14.47 ± 0.004 Å
• b: 14.47 ± 0.004 Å
• c: 6.284 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1139.5 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes