Information card for entry 2206150

Structure parameters

• Chemical name: Bis(trimethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)
• Formula: C32 H56 N2 O18 S4 Zn
• Calculated formula: C32 H56 N2 O18 S4 Zn
• SMILES: [NH+](CC)(CC)CC.c1(cccc2cc(ccc12)S(=O)(=O)[O-])S(=O)(=O)[O-].[Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[NH+](CC)(CC)CC.c1(cccc2cc(ccc12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Title of publication: Bis(triethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)
• Authors of publication: Wei-Guang San; Hai Feng; Li Li; Zhi-Min Jin; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1363 - m1365
• a: 7.078 ± 0.001 Å
• b: 11.597 ± 0.002 Å
• c: 13.924 ± 0.002 Å
• α: 77.89 ± 0.01°
• β: 75.41 ± 0.01°
• γ: 79.35 ± 0.01°
• Cell volume: 1070.9 ± 0.3 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No