Information card for entry 4306717

Structure parameters

• Common name: (Et4N)3[Fe4S4Cl4].Et4NCl
• Chemical name: tetrakis(Tetraethylammonium) tetrakis((μ~3~-sulfido)-chloro-iron) chloride
• Formula: C32 H80 Cl5 Fe4 N4 S4
• Calculated formula: C32 H80 Cl5 Fe4 N4 S4
• SMILES: C(C)[N+](CC)(CC)CC.[S]12[Fe]3456(Cl)[S]7[Fe]8914([S]1[Fe]4578([S]3[Fe]26914Cl)Cl)Cl.[Cl-].C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: A Continuous Symmetry Measure of [4Fe-4S]+ Core Distortions and Analysis of Supramolecular Synthons in Crystal Structures of (Et4N)3[Fe4S4Cl4].Et4NCl at 100 and 295 K
• Authors of publication: Karl S. Hagen; Mohammad Uddin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11807 - 11815
• a: 12.385 ± 0.0011 Å
• b: 12.385 ± 0.0011 Å
• c: 16.344 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2507 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No