Information card for entry 7026548

Structure parameters

• Common name: bis-((pentacarbonylpropanedithiolatodiiron)- sulfanylpropyliminomethylpyridine) iron(ii)
• Chemical name: bis-[(pentacarbonylpropanedithiolatodiiron)-sulfanylpropyliminomethylpyridine] iron(ii)
• Formula: C32 H30 Fe5 N4 O10 S6
• Calculated formula: C32 H30 Fe5 N4 O10 S6
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)([S]1[Fe]234([S]([Fe]56([Fe]7([S]5CCC[S]67)(C#[O])(C#[O])C#[O])(C#[O])C#[O])CC[N]4=Cc4cccc[n]34)[n]3ccccc3C=[N]2CC1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, structures and electrochemistry studies of 2Fe2S-Fe(ii)(S-2N)(2) models for H-cluster of [FeFe]-hydrogenase.
• Authors of publication: Hu, Ming-Qiang; Wen, Hui-Min; Ma, Cheng-Bing; Li, Na; Yan, Qing-Yun; Chen, Hui; Chen, Chang-Neng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9484 - 9486
• a: 20.33 ± 0.01 Å
• b: 10.32 ± 0.004 Å
• c: 24.294 ± 0.013 Å
• α: 90°
• β: 111.816 ± 0.007°
• γ: 90°
• Cell volume: 4732 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No