Information card for entry 7020185

Structure parameters

• Formula: C14 H22 F6 Fe N2 O8 P2 S4
• Calculated formula: C14 H22 F6 Fe N2 O8 P2 S4
• SMILES: [Fe]1([S]=c2[nH]cc[nH]c2=[S]1)([P](C)(C)C)([P](C)(C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.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: 7.0142 ± 0.0013 Å
• b: 18.985 ± 0.003 Å
• c: 21.124 ± 0.003 Å
• α: 90°
• β: 103.326 ± 0.01°
• γ: 90°
• Cell volume: 2737.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.139
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No