Information card for entry 2212848

Structure parameters

• Chemical name: Bis(N,N',N''-diethylenetriamine-κ^3^N)cadmium(II) naphthalene-1,5-disulfonate
• Formula: C18 H32 Cd N6 O6 S2
• Calculated formula: C18 H32 Cd N6 O6 S2
• SMILES: C1C[NH]2CC[NH2][Cd]342([NH2]1)[NH2]CC[NH]3CC[NH2]4.c1(c2c(c(ccc2)S(=O)(=O)[O-])ccc1)S(=O)(=O)[O-]
• Title of publication: Bis(<i>N</i>,<i>N</i>',<i>N</i>''-diethylenetriamine-κ^3^<i>N</i>)cadmium(II) naphthalene-1,5-disulfonate
• Authors of publication: Zhao-Xun Lian; Hao-Hong Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m939 - m941
• a: 8.0675 ± 0.0001 Å
• b: 8.8907 ± 0.0001 Å
• c: 9.9507 ± 0.0002 Å
• α: 110.732 ± 0.003°
• β: 90.73 ± 0.002°
• γ: 116.218 ± 0.002°
• Cell volume: 586.54 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes