Information card for entry 2219908

Structure parameters

• Chemical name: Bis[1-(2,6-dichlorobenzyl)-3-methylpyrazin-1-ium] bis(maleonitriledithiolato)nickelate(II)
• Formula: C32 H22 Cl4 N8 Ni S4
• Calculated formula: C32 H22 Cl4 N8 Ni S4
• SMILES: c1(c(cccc1Cl)Cl)C[n+]1ccnc(c1)C.S1[Ni]2(SC(=C1C#N)C#N)SC(=C(C#N)S2)C#N.c1(c(cccc1Cl)Cl)C[n+]1ccnc(c1)C
• Title of publication: Bis[1-(2,6-dichlorobenzyl)-3-methylpyrazin-1-ium] bis(maleonitriledithiolato)nickelate(II)
• Authors of publication: Yu, Shan-Shan; Xian, Hua; Tian, Zheng-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1444
• a: 9.081 ± 0.002 Å
• b: 20.238 ± 0.005 Å
• c: 10.489 ± 0.002 Å
• α: 90°
• β: 111.243 ± 0.004°
• γ: 90°
• Cell volume: 1796.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes