Information card for entry 4070704

Structure parameters

• Formula: C21 H18 Fe2 N O6 P S2
• Calculated formula: C21 H18 Fe2 N O6 P S2
• SMILES: [Fe]123([Fe]4([S]2CN(C[S]34)CCO[P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Investigations on the Active Site Models of [FeFe]-Hydrogenases: Synthesis, Structure, and Properties of N-Functionalized Azadithiolatodiiron Complexes Containing Mono- and Diphosphine Ligands
• Authors of publication: Song, Li-Cheng; Wang, Hu-Ting; Ge, Jian-Hua; Mei, Shu-Zhen; Gao, Jie; Wang, Liang-Xing; Gai, Bin; Zhao, Li-Qun; Yan, Jing; Wang, Yong-Zhen
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1409
• a: 12.519 ± 0.002 Å
• b: 17.022 ± 0.003 Å
• c: 12.706 ± 0.002 Å
• α: 90°
• β: 119.186 ± 0.003°
• γ: 90°
• Cell volume: 2363.9 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No