Information card for entry 7712071

Structure parameters

• Formula: C20 H32 Br2.13 Fe4 I1.87 N2 S4
• Calculated formula: C20 H32 Br2.126 Fe4 I1.874 N2 S4
• 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: 13.21 ± 0.001 Å
• b: 14.957 ± 0.001 Å
• c: 17.513 ± 0.002 Å
• α: 90°
• β: 96.118 ± 0.008°
• γ: 90°
• Cell volume: 3440.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No