Information card for entry 7020183

Structure parameters

• Chemical name: Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(μ-pyrazine-2,3-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')(trimethylphosphane- 1κ<i>P</i>)diiron(I)(<i>Fe</i>—<i>Fe</i>)
• Formula: C12 H11 Fe2 N2 O5 P S2
• Calculated formula: C12 H11 Fe2 N2 O5 P S2
• SMILES: [Fe]12([Fe]3([S]1c1nccnc1[S]23)(C#[O])(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O]
• 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: 14.8307 ± 0.0002 Å
• b: 12.1463 ± 0.0002 Å
• c: 19.8806 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3581.25 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No