Information card for entry 2236144

Structure parameters

• Chemical name: Bis[1-(ethoxycarbonylmethyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Formula: C26 H24 N6 Ni O4 S4
• Calculated formula: C26 H24 N6 Ni O4 S4
• SMILES: c1cccc[n+]1CC(=O)OCC.c1cccc[n+]1CC(=O)OCC.C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N
• Title of publication: Bis[1-(ethoxycarbonylmethyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Authors of publication: Ren, Tian-li; Yang, Cheng-jian; Fang, De-yu; Shi, Guo-xun; Zhu, Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1151
• a: 9.486 ± 0.002 Å
• b: 19.542 ± 0.005 Å
• c: 17.635 ± 0.004 Å
• α: 90°
• β: 104.803 ± 0.004°
• γ: 90°
• Cell volume: 3160.6 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes