Information card for entry 2015527

Structure parameters

• Chemical name: Diaquabis(ethylenediamine)cadmium(II) bis(4-aminonaphthalene-1-sulfonate) dihydrate
• Formula: C24 H40 Cd N6 O10 S2
• Calculated formula: C24 H40 Cd N6 O10 S2
• SMILES: [Cd]12([OH2])([OH2])([NH2]CC[NH2]1)[NH2]CC[NH2]2.c1(ccc(c2ccccc12)N)S(=O)(=O)[O-].c1(ccc(c2ccccc12)N)S(=O)(=O)[O-].O.O
• Title of publication: Diaquabis(ethylenediamine)cadmium(II) bis(4-aminonaphthalene-1-sulfonate) dihydrate
• Authors of publication: Ming-Tian Li; Cheng-Gang Wang; Xu-Cheng Fu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m434 - m436
• a: 12.4386 ± 0.0008 Å
• b: 9.8579 ± 0.0007 Å
• c: 12.2872 ± 0.0008 Å
• α: 90°
• β: 90.604 ± 0.001°
• γ: 90°
• Cell volume: 1506.55 ± 0.17 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes