Information card for entry 7051715

Structure parameters

• Formula: C46 H46 Fe2 N2 O9 P2 S3
• Calculated formula: C46 H46 Fe2 N2 O9 P2 S3
• SMILES: [Fe]123([Fe]4([P](N([P]1(c1ccccc1)c1ccccc1)Cc1ccccn1)(c1ccccc1)c1ccccc1)([S]2CC(COS(=O)(=O)c1ccc(C)cc1)(C)C[S]34)(C#[O])C#[O])(C#[O])C#[O].O.O
• Title of publication: Synthesis and characterisation of three diiron tetracarbonyl complexes related to the diiron centre of [FeFe]-hydrogenase and their protonating, electrochemical investigations
• Authors of publication: Wang, Yanwei; Li, Zhimei; Zeng, Xianghua; Wang, Xiufeng; Zhan, Caixia; Liu, Yinqiu; Zeng, Xirui; Luo, Qiuyan; Liu, Xiaoming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1780
• a: 13.576 ± 0.0018 Å
• b: 20.7486 ± 0.0018 Å
• c: 17.305 ± 0.003 Å
• α: 90°
• β: 98.192 ± 0.002°
• γ: 90°
• Cell volume: 4824.8 ± 1.1 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No