Information card for entry 7026550

Structure parameters

• Common name: bis-((pentacarbonylpropanedithiolatodiiron)- sulfanylpropyliminomethylpyridine) nickel(ii)
• Chemical name: bis-[(pentacarbonylpropanedithiolatodiiron)-sulfanylpropyliminomethylpyridine] nickel(ii)
• Formula: C32 H30 Fe4 N4 Ni O10 S6
• Calculated formula: C32 H30 Fe4 N4 Ni O10 S6
• SMILES: [Ni]1234([S]([Fe]56([Fe]7([S]5CCC[S]67)(C#[O])(C#[O])C#[O])(C#[O])C#[O])CC[N]2=Cc2[n]1cccc2)[S]([Fe]12([Fe]5([S]1CCC[S]25)(C#[O])(C#[O])C#[O])(C#[O])C#[O])CC[N]4=Cc1[n]3cccc1
• 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: 20.1 ± 0.006 Å
• b: 10.429 ± 0.003 Å
• c: 24.241 ± 0.007 Å
• α: 90°
• β: 112.275 ± 0.004°
• γ: 90°
• Cell volume: 4702 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No