Information card for entry 4312864

Structure parameters

• Chemical name: bis(μ4-sulfido)hexakis(μ3-sulfido)bis(triphenylsilylthiolato)tetrak is(tri-i-propylphosphine)- octa-iron
• Formula: C72 H114 Fe8 P4 S10 Si2
• Calculated formula: C72 H114 Fe8 P4 S10 Si2
• SMILES: [S]12[Fe]3456(S[Si](c7ccccc7)(c7ccccc7)c7ccccc7)[Fe]789%10%111[S]3[Fe]136%11([P](C(C)C)(C(C)C)C(C)C)S7([Fe]2593([P](C(C)C)(C(C)C)C(C)C)[S]41)[Fe]12345%10[S]6[Fe]79%103([S]2[Fe]2349([P](C(C)C)(C(C)C)C(C)C)S81[Fe]56%103([P](C(C)C)(C(C)C)C(C)C)[S]72)S[Si](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Reactions of Cubane-Type Iron-Sulfur-Phosphine Clusters, Including Soluble Clusters of Nuclearities 8 and 16
• Authors of publication: Hong-Cai Zhou; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 11 - 21
• a: 11.2319 ± 0.0007 Å
• b: 13.6 ± 0.0008 Å
• c: 15.3832 ± 0.0009 Å
• α: 82.051 ± 0.001°
• β: 80.924 ± 0.001°
• γ: 71.375 ± 0.001°
• Cell volume: 2189.2 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No