Information card for entry 4306721

Structure parameters

• Common name: (Et4N)3[Fe4S4(SH)4].Et4NCl
• Chemical name: tetrakis(Tetraethylammonium) tetrakis((μ~3~-sulfido) -hydrosulfido-iron) chloride
• Formula: C32 H84 Cl Fe4 N4 S8
• Calculated formula: C32 H84 Cl Fe4 N4 S8
• SMILES: C([N+](CC)(CC)CC)C.[S]12[Fe]3456(S)[S]7[Fe]8914([S]1[Fe]4258([S]3[Fe]67914S)S)S.[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: 12.4153 ± 0.0004 Å
• b: 12.4153 ± 0.0004 Å
• c: 16.1984 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2496.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No