Information card for entry 7712068

Structure parameters

• Formula: C20 H32 Br4 Fe4 N2 S4
• Calculated formula: C20 H32 Br4 Fe4 N2 S4
• SMILES: Br[Fe]12345[Fe]6789(Br)[Fe]%10%111(Br)([Fe]26(Br)([S]7%10)([S]38)[S]4%11)[S]59.[N+](Cc1ccccc1)(C)(C)C.[N+](Cc1ccccc1)(C)(C)C
• Title of publication: Structural insight into halide-coordinated [Fe4S4XnY4−n]2− clusters (X, Y = Cl, Br, I) by XRD and Mössbauer spectroscopy
• Authors of publication: Schüren, Andreas O.; Ridgway, Benjamin M.; Di Salvo, Florencia; Carella, Luca M.; Gramm, Verena K.; Metzger, Elisa; Doctorovich, Fabio; Rentschler, Eva; Schünemann, Volker; Ruschewitz, Uwe; Klein, Axel
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1277 - 1290
• a: 12.9908 ± 0.0013 Å
• b: 14.8857 ± 0.0013 Å
• c: 17.3507 ± 0.0018 Å
• α: 90°
• β: 95.318 ± 0.008°
• γ: 90°
• Cell volume: 3340.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No