Information card for entry 7060933

Structure parameters

• Formula: C42 H34 Fe2 O5 P2 S2
• Calculated formula: C42 H34 Fe2 O5 P2 S2
• SMILES: [Fe]12([Fe]3([S]1COC[S]23)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• 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: 9.2009 ± 0.0006 Å
• b: 13.4863 ± 0.001 Å
• c: 16.7738 ± 0.0012 Å
• α: 77.342 ± 0.004°
• β: 89.522 ± 0.004°
• γ: 70.674 ± 0.004°
• Cell volume: 1911.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No