Information card for entry 1547478

Structure parameters

• Formula: C9 H18 Fe2 N5 O3 S2
• Calculated formula: C9 H18 Fe2 N5 O3 S2
• SMILES: [Fe]123([S]4[Fe]([S]1CC[N]13CCC[N]2(CC1)CC4)(N=O)N=O)N=O
• Title of publication: Redox active iron nitrosyl units in proton reduction electrocatalysis
• Authors of publication: Hsieh, Chung-Hung; Ding, Shengda; Erdem, Ozlen F.; Crouthers, Danielle J.; Liu, Tianbiao; McCrory, Charles C. L.; Lubitz, Wolfgang; Popescu, Codrina V.; Reibenspies, Joseph H.; Hall, Michael B.; Darenbourg, Marcetta Y.
• Journal of publication: Nature Communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 3684
• a: 14.24 ± 0.007 Å
• b: 14.263 ± 0.007 Å
• c: 14.821 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3010 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No