Information card for entry 2013061

Structure parameters

• Chemical name: Bis(tetraphenylphosphonium) bis(cis-1,2-dimethoxycarbonylethylenedithiolato-κ^2^S,S')nickelate(III) iodide
• Formula: C60 H52 I Ni O8 P2 S4
• Calculated formula: C60 H52 I Ni O8 P2 S4
• SMILES: C(=O)(C1=C(C(=O)OC)S[Ni]2(S1)SC(=C(C(=O)OC)S2)C(=O)OC)OC.[I-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis(tetraphenylphosphonium) bis[<i>cis</i>-1,2-bis(methoxycarbonyl)ethylenedithiolato-κ^2^<i>S</i>,<i>S</i>']nickelate(II) and bis(tetraphenylphosphonium) bis[<i>cis</i>-1,2-bis(methoxycarbonyl)ethylenedithiolato-κ^2^<i>S</i>,<i>S</i>']nickelate(III) iodide
• Authors of publication: Baudron, Stephane A.; Batail, Patrick
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m575 - m577
• a: 9.4071 ± 0.0003 Å
• b: 10.2501 ± 0.0006 Å
• c: 15.4642 ± 0.0007 Å
• α: 85.671 ± 0.004°
• β: 77.541 ± 0.004°
• γ: 80.24 ± 0.004°
• Cell volume: 1433.75 ± 0.12 ų
• Cell 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 significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes