Information card for entry 2012798

Structure parameters

• Chemical name: Diaquabis(1,3-propanediamine-κ^2^N,N')nickel(II) bis(sulfanilate)
• Formula: C18 H36 N6 Ni O8 S2
• Calculated formula: C18 H36 N6 Ni O8 S2
• SMILES: c1(ccc(cc1)N)S(=O)(=O)[O-].C1CC[NH2][Ni]2([NH2]1)([OH2])([NH2]CCC[NH2]2)[OH2].c1(ccc(cc1)N)S(=O)(=O)[O-]
• Title of publication: Diaquabis(1,3-propanediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(sulfanilate)
• Authors of publication: Kim, Chong-Hyeak; Lee, Sueg-Geun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m421 - m423
• a: 8.6079 ± 0.0012 Å
• b: 8.9177 ± 0.0011 Å
• c: 16.717 ± 0.003 Å
• α: 90°
• β: 93.841 ± 0.013°
• γ: 90°
• Cell volume: 1280.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes