Information card for entry 2203768

Structure parameters

• Chemical name: Bis[1-(4-chlorobenzyl)-3-methylpyrazinium] bis(maleonitriledithiolato)nickelate(II)
• Formula: C32 H24 Cl2 N8 Ni S4
• Calculated formula: C32 H24 Cl2 N8 Ni S4
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.c1cnc(c[n+]1Cc1ccc(cc1)Cl)C.c1cnc(c[n+]1Cc1ccc(cc1)Cl)C
• Title of publication: Bis[1-(4-chlorobenzyl)-3-methylpyrazinium] bis(maleonitriledithiolato)nickelate(II)
• Authors of publication: Minghua Yang; Chunlin Ni; Yunfa Zheng; Weijin Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m833 - m835
• a: 6.94 ± 0.002 Å
• b: 15.994 ± 0.004 Å
• c: 15.573 ± 0.004 Å
• α: 90°
• β: 93.93 ± 0.01°
• γ: 90°
• Cell volume: 1724.5 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes