Information card for entry 2006333

Structure parameters

• Chemical name: Bis bistriphenylphosphineimine dodecasulfurdiirion
• Formula: C72 H60 Fe2 N2 P4 S12
• Calculated formula: C72 H60 Fe2 N2 P4 S12
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.S1SSSS[Fe]231S[Fe]13(SSSSS1)S2.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis[bis(triphenylphosphine)iminium] Di-μ-thio-bis[(pentasulfido)ferrate(III)]
• Authors of publication: van Hal, Jaap W.; Whitmire, Kenton H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: IUC9700008
• a: 11.379 ± 0.002 Å
• b: 21.004 ± 0.004 Å
• c: 15.488 ± 0.003 Å
• α: 90°
• β: 94.26 ± 0.03°
• γ: 90°
• Cell volume: 3691.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.0946
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No