Information card for entry 7060932

Structure parameters

• Formula: C48 H38 Fe2 O5 P2 S2
• Calculated formula: C48 H38 Fe2 O5 P2 S2
• Title of publication: Phosphine-substituted diiron complexes Fe2(μ-Rodt)(CO)6−n(PPh3)n (R = Ph, Me, H and n = 1, 2) featuring desymmetrized oxadithiolate bridges: structures, protonation, and electrocatalysis
• Authors of publication: Gu, Xiao-Li; Li, Jian-Rong; Jin, Bo; Guo, Yang; Jing, Xing-Bin; Zhao, Pei-Hua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 17996 - 18007
• a: 14.3643 ± 0.0005 Å
• b: 18.3822 ± 0.0007 Å
• c: 17.9936 ± 0.0006 Å
• α: 90°
• β: 110.096 ± 0.001°
• γ: 90°
• Cell volume: 4461.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No