Information card for entry 1565241

Structure parameters

• Formula: C25 H20 Fe2 N O5 P S2
• Calculated formula: C25 H20 Fe2 N O5 P S2
• SMILES: [Fe]12([Fe]3([S]1CC[S]23)([P](c1ccccc1)(c1ccccc1)Cc1ccncc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: [FeFe]-hydrogenase active site mimics containing pyridyl-functionalized phosphine ligands: Synthesis, characterization and electrochemical investigation
• Authors of publication: Hu, Shu-Peng; Zhang, Li; Wu, Yu; Feng, Jian-Shen; Wu, Sheng; Xie, Bin; Zou, Li-Ke
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 504
• Pages of publication: 119435
• a: 16.6942 ± 0.0007 Å
• b: 10.011 ± 0.0004 Å
• c: 17.4035 ± 0.0007 Å
• α: 90°
• β: 115.122 ± 0.001°
• γ: 90°
• Cell volume: 2633.44 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0723
• 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