Information card for entry 1565208

Structure parameters

• Formula: C35 H35 Fe2 N O4 P2 S2
• Calculated formula: C35 H35 Fe2 N O4 P2 S2
• Title of publication: Asymmetrically PNP-chelate diiron ethanedithiolate complexes Fe2(μ-edt)(CO)4{κ-(Ph2P)2NR} as diiron subsite models of [FeFe]-hydrogenases: Structural and electrocatalytic investigation
• Authors of publication: Li, Jian-Rong; Hu, Meng-Yuan; Zhao, Pei-Hua; Tian, Wen-Jing; Xu, Ting-Ting; Li, Yu-Long
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 505
• Pages of publication: 119493
• a: 11.0913 ± 0.0007 Å
• b: 20.9676 ± 0.0014 Å
• c: 16.2187 ± 0.0011 Å
• α: 90°
• β: 101.334 ± 0.002°
• γ: 90°
• Cell volume: 3698.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No