Information card for entry 2216138

Structure parameters

• Chemical name: Bis[(3-fluorobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
• Formula: C58 H42 F2 N4 Ni P2 S4
• Calculated formula: C58 H42 F2 N4 Ni P2 S4
• SMILES: C1(=C(C#N)S[Ni]2(SC(=C(C#N)S2)C#N)S1)C#N.c1c(cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)F.c1c(cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)F
• Title of publication: Bis[(3-fluorobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
• Authors of publication: Quan-Bin Liao; Ming-Guo Liu; Chun-Lin Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2858 - m2858
• a: 9.429 ± 0.001 Å
• b: 14.625 ± 0.001 Å
• c: 18.912 ± 0.001 Å
• α: 90°
• β: 98.73 ± 0.01°
• γ: 90°
• Cell volume: 2577.7 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes