Information card for entry 4070703

Structure parameters

• Formula: C40 H35 Fe2 N O6 P2 S2
• Calculated formula: C40 H35 Fe2 N O6 P2 S2
• SMILES: [Fe]123([Fe]4([S]1CN(C[S]24)c1ccc(cc1)C(=O)OC)([P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(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: 9.3759 ± 0.0013 Å
• b: 19.56 ± 0.003 Å
• c: 21.756 ± 0.003 Å
• α: 90°
• β: 94.719 ± 0.002°
• γ: 90°
• Cell volume: 3976.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No