Information card for entry 2232931

Structure parameters

• Chemical name: Bis(8-hydroxy-1-methylquinolin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) dihydrate
• Formula: C28 H24 N6 Ni O4 S4
• Calculated formula: C28 H24 N6 Ni O4 S4
• SMILES: c1ccc2cccc(c2[n+]1C)O.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.O.c1ccc2cccc(c2[n+]1C)O.O
• Title of publication: Bis(8-hydroxy-1-methylquinolin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) dihydrate
• Authors of publication: Guan, Zhi-Heng; Jiang, Zhang; Wang, Fang-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1661
• a: 8.786 ± 0.002 Å
• b: 9.277 ± 0.002 Å
• c: 9.667 ± 0.002 Å
• α: 82.064 ± 0.004°
• β: 78.058 ± 0.004°
• γ: 83.324 ± 0.004°
• Cell volume: 760.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes