Information card for entry 2211135

Structure parameters

• Chemical name: Bis[(4-bromo-2-fluorobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Formula: C58 H40 Br2 F2 N4 Ni P2 S4
• Calculated formula: C58 H40 Br2 F2 N4 Ni P2 S4
• SMILES: C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.c1c(c(cc(c1)Br)F)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(cc(ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Br)F
• Title of publication: Bis[(4-bromo-2-fluorobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Authors of publication: Ming-Guo Liu; Chun-Lin Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2851 - m2852
• a: 11.21 ± 0.002 Å
• b: 28.436 ± 0.006 Å
• c: 9.604 ± 0.002 Å
• α: 90°
• β: 115.18 ± 0.03°
• γ: 90°
• Cell volume: 2770.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2716
• Weighted residual factors for all reflections included in the refinement: 0.2935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes