Information card for entry 2216772

Structure parameters

• Chemical name: Bis[1-(3-cyanobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2- dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Formula: C60 H42 N6 Ni P2 S4
• Calculated formula: C60 H42 N6 Ni P2 S4
• SMILES: [Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1(cccc(c1)C#N)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis[1-(3-cyanobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Authors of publication: Chun-lin Ni; Jia-rong Zhou; Yong Hou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m2904 - m2904
• a: 19.158 ± 0.004 Å
• b: 14.956 ± 0.003 Å
• c: 19.598 ± 0.004 Å
• α: 90°
• β: 108.785 ± 0.004°
• γ: 90°
• Cell volume: 5316.2 ± 1.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes