Information card for entry 7020187

Structure parameters

• Formula: C11 H3 F3 Fe2 N2 O9 S3
• Calculated formula: C11 H3 F3 Fe2 N2 O9 S3
• SMILES: [Fe]12([Fe]3([S]1c1ncc[nH]c1=[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Di/mono-nuclear iron(I)/(II) complexes as functional models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases: protonations, molecular structures and electrochemical properties.
• Authors of publication: Gao, Shang; Fan, Jiangli; Sun, Shiguo; Song, Fengling; Peng, Xiaojun; Duan, Qian; Jiang, Dayong; Liang, Qingcheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12064 - 12074
• a: 7.947 ± 0.003 Å
• b: 22.973 ± 0.008 Å
• c: 20.733 ± 0.007 Å
• α: 90°
• β: 94.517 ± 0.004°
• γ: 90°
• Cell volume: 3773 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No