Information card for entry 2210645

Structure parameters

• Chemical name: Bis[(4-nitrobenzyl)tripenylphosphinium] bis(maleonitriledithiolato)nickel(II) dihydrate
• Formula: C58 H46 N6 Ni O6 P2 S4
• Calculated formula: C58 H46 N6 Ni O6 P2 S4
• SMILES: c1c(ccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(=O)=O.O.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1cc(ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(=O)=O.O
• Title of publication: Bis[(4-nitrobenzyl)triphenylphosphinium]bis(maleonitriledithiolato)nickelate(II) dihydrate
• 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: 10
• Pages of publication: m2445 - m2447
• a: 10.931 ± 0.003 Å
• b: 10.962 ± 0.003 Å
• c: 12.044 ± 0.003 Å
• α: 82.94 ± 0.001°
• β: 82.7 ± 0.001°
• γ: 84.42 ± 0.001°
• Cell volume: 1415.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes