Information card for entry 4121444

Structure parameters

• Formula: C51 H67 Fe2 N7 O3 S4
• Calculated formula: C51 H67 Fe2 N7 O3 S4
• SMILES: [Fe]123([Fe]4(S1)(S2)Sc1ccccc1c1ccccc1S4)[n]1c([nH]c2c1cccc2)C(c1ccccc1)=c1n3c2ccccc2[nH]1.O=CN(C)C.O=CN(C)C.[N+](CC)(CC)(CC)CC.CCOCC
• Title of publication: Fast Proton-Coupled Electron Transfer Observed for a High-Fidelity Structural and Functional [2Fe-2S] Rieske Model.
• Authors of publication: Albers, Antonia; Demeshko, Serhiy; Dechert, Sebastian; Saouma, Caroline T.; Mayer, James M.; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3946 - 3954
• a: 10.2488 ± 0.0004 Å
• b: 15.4826 ± 0.0007 Å
• c: 17.6402 ± 0.0007 Å
• α: 73.265 ± 0.003°
• β: 81.038 ± 0.003°
• γ: 88.624 ± 0.003°
• Cell volume: 2647.2 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No