Information card for entry 2230887

Structure parameters

• Chemical name: Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II)
• Formula: C30 H38 Cu N8 S4
• Calculated formula: C30 H38 Cu N8 S4
• SMILES: C1(=C(C#N)S[Cu]2(S1)SC(=C(C#N)S2)C#N)C#N.c1(cc[n+](CCCCCC)cc1)N.c1(cc[n+](cc1)CCCCCC)N
• Title of publication: Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II)
• Authors of publication: Liu, Qi; Liu, Jianlan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m916
• a: 13.3648 ± 0.0009 Å
• b: 10.0768 ± 0.0004 Å
• c: 13.855 ± 0.0008 Å
• α: 90°
• β: 111.902 ± 0.008°
• γ: 90°
• Cell volume: 1731.24 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes