Information card for entry 4132765

Structure parameters

• Formula: C17 H35 F6 Fe N8 O7 S2
• Calculated formula: C17 H35 F6 Fe N8 O7 S2
• SMILES: [Fe]12(N=O)([N](CC[N]1(CC[N]2=C(N(C)C)N(C)C)C)=C(N(C)C)N(C)C)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Non-heme High-Spin {FeNO}^6-8 Complexes: One Ligand Platform Can Do It All.
• Authors of publication: Speelman, Amy L.; White, Corey J.; Zhang, Bo; Alp, E. Ercan; Zhao, Jiyong; Hu, Michael; Krebs, Carsten; Penner-Hahn, James; Lehnert, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11341 - 11359
• a: 11.6737 ± 0.0002 Å
• b: 8.25353 ± 0.0001 Å
• c: 30.0031 ± 0.0004 Å
• α: 90°
• β: 93.5614 ± 0.0014°
• γ: 90°
• Cell volume: 2885.19 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No