Information card for entry 2207466

Structure parameters

• Chemical name: Hexaaquacadmium(II) tetraaquabis(hexamethylenetetramine)cadmium(II)] tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
• Formula: C52 H88 Cd2 N12 O28 S4
• Calculated formula: C52 H88 Cd2 N12 O28 S4
• SMILES: C1[N]2(CN3CN1CN(C3)C2)[Cd]([OH2])([OH2])([N]12CN3CN(CN(C2)C3)C1)([OH2])[OH2].c1(ccc(N)c2ccccc12)S(=O)(=O)[O-].[OH2][Cd]([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)(c1c2c(cccc2)c(N)cc1)[O-].O.O.O.c1(ccc(N)c2ccccc12)S(=O)(=O)[O-].Nc1ccc(S(=O)(=O)[O-])c2c1cccc2.O.O.O
• Title of publication: Hexaaquacadmium(II) tetraaquabis(hexamethylenetetramine)cadmium(II) tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
• Authors of publication: Hongbin Zhou; Mingtian Li; Yu Ding; Shaomin Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2749 - m2751
• a: 9.5324 ± 0.0009 Å
• b: 13.6579 ± 0.0012 Å
• c: 14.4179 ± 0.0013 Å
• α: 109.4 ± 0.001°
• β: 103.369 ± 0.001°
• γ: 90.738 ± 0.001°
• Cell volume: 1714.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes