Information card for entry 4115978

Structure parameters

• Common name: Bis-(m-[tris(2-thio-3-trimethylsilylphenyl-1k2S;1:2k4S;2k2S)phosphine-1kP,2k P]-diiron
• Chemical name: Bis-(m-[tris(2-thio-3-trimethylsilylphenyl-1k2S;1:2k4S;2k2S)phosphine-1kP,2k P]-diiron
• Formula: C54 H72 Fe2 P2 S6 Si6
• Calculated formula: C54 H72 Fe2 P2 S6 Si6
• SMILES: [P]123[Fe]456([S]7c8c(cccc8[Si](C)(C)C)[P]8([Fe]57([S]6c5c3cccc5[Si](C)(C)C)(Sc3c1cccc3[Si](C)(C)C)Sc1c8cccc1[Si](C)(C)C)c1c(S4)c(ccc1)[Si](C)(C)C)Sc1c2cccc1[Si](C)(C)C
• Title of publication: Five-Coordinate Diamagnetic Iron(IV) Complexes With A Trigonal Planar Arrangement of Thiolate Ligand Atoms: Synthesis and Crystal Structure of [FeX(PS3)] (X = Cl, Br or I; PS3H3= [P(C'''6H3-3-Me3Si-2-SH)3])
• Authors of publication: Jodi D. Niemoth-Anderson; Kerry A. (Fusie) Clark; T. Adrian George; Charles R. Ross
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 3977 - 3978
• a: 12.986 ± 0.01 Å
• b: 11.792 ± 0.01 Å
• c: 20.659 ± 0.03 Å
• α: 90°
• β: 100.896 ± 0.0004°
• γ: 90°
• Cell volume: 3106 ± 6 ų
• Cell temperature: 50 ± 1 K
• Ambient diffraction temperature: 50 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 1.521
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No