Information card for entry 2012289

Structure parameters

• Chemical name: Diaquabis(propane-1,2-diamine-N,N')nickel(II) bis(p-toluenesulfonate)
• Formula: C20 H38 N4 Ni O8 S2
• Calculated formula: C20 H38 N4 Ni O8 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].[Ni]12([NH2]C[C@H](C)[NH2]1)([NH2]C[C@@H](C)[NH2]2)([OH2])[OH2].c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: Diaquabis(propane-1,2-diamine-<i>N</i>,<i>N</i>')nickel(II) bis(<i>p</i>-toluenesulfonate)
• Authors of publication: Kim, Chong-Hyeak; Lee, Sueg-Geun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1259 - 1260
• a: 13.06 ± 0.002 Å
• b: 7.3266 ± 0.0011 Å
• c: 15.0029 ± 0.0018 Å
• α: 90°
• β: 103.842 ± 0.01°
• γ: 90°
• Cell volume: 1393.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes