Information card for entry 4338747

Structure parameters

• Formula: C21 H37 Cl Fe Ni S4
• Calculated formula: C21 H37 Cl Fe Ni S4
• SMILES: [Ni]123[S]4[Fe]5678(Cl)([S]3CC([S]2CCC[S]1C(C4)(C)C)(C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Modeling the Active Site of [NiFe] Hydrogenases and the [NiFeu] Subsite of the C-Cluster of Carbon Monoxide Dehydrogenases: Low-Spin Iron(II) Versus High-Spin Iron(II).
• Authors of publication: Weber, Katharina; Erdem, Ozlen F.; Bill, Eckhard; Weyhermüller, Thomas; Lubitz, Wolfgang
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6329 - 6337
• a: 9.0392 ± 0.0012 Å
• b: 16.5769 ± 0.0013 Å
• c: 16.998 ± 0.002 Å
• α: 90°
• β: 97.891 ± 0.009°
• γ: 90°
• Cell volume: 2522.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No