Information card for entry 4122439

Structure parameters

• Common name: esk15jan14
• Formula: C44 H68 Fe2 N2 O4 S6
• Calculated formula: C44 H68 Fe2 N2 O4 S6
• SMILES: c1(ccc(cc1)OC)S[Fe]12(Sc3ccc(OC)cc3)S[Fe]2(S1)(Sc1ccc(cc1)OC)Sc1ccc(OC)cc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Nitric Oxide Reactivity of [2Fe-2S] Clusters Leading to H2S Generation.
• Authors of publication: Tran, Camly T.; Williard, Paul G.; Kim, Eunsuk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11874
• a: 10.3162 ± 0.0013 Å
• b: 10.3415 ± 0.0012 Å
• c: 13.3153 ± 0.0016 Å
• α: 76.268 ± 0.003°
• β: 85.716 ± 0.003°
• γ: 63.111 ± 0.003°
• Cell volume: 1229.9 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No