Information card for entry 2230364

Structure parameters

• Chemical name: Bis(3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Formula: C20 H26 N12 Ni S4
• Calculated formula: C20 H26 N12 Ni S4
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.C1N2CN3C[NH+](C2)CN1C3.C1N2CN3CN1C[NH+](C3)C2
• Title of publication: Bis(3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Authors of publication: Pan, Chen; Cai, Bin; Pei, Wen-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m730
• a: 10.2274 ± 0.0009 Å
• b: 10.7676 ± 0.001 Å
• c: 12.703 ± 0.0011 Å
• α: 90°
• β: 112.212 ± 0.002°
• γ: 90°
• Cell volume: 1295.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes