Information card for entry 7219887

Structure parameters

• Formula: C18 H22 Fe2 N4 O4 S2
• Calculated formula: C18 H22 Fe2 N4 O4 S2
• SMILES: [Fe]123([Fe]4([S]1[C@@H](C)[C@@H]([S]24)C)(C#[O])(C#[O])=C1N(CCN2C=CN(C)C=32)C=CN1C)(C#[O])C#[O]
• Title of publication: Synthesis, Characterization, Electrochemical Properties and Catalytic Reactivity of the N-Heterocyclic Carbene-Containing Diiron Complexes
• Authors of publication: Wang, Yanhong; Zhang, Tianyong; Li, Bin; Jiang, Shuang; Sheng, Liao
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.733 ± 0.003 Å
• b: 14.889 ± 0.003 Å
• c: 21.978 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4493.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No