Information card for entry 7714362

Structure parameters

• Formula: C49 H58 Cl4 F6 Fe2 N8 O11 S2
• Calculated formula: C49 H58 Cl4 F6 Fe2 N8 O11 S2
• SMILES: [Fe]12345[O]=C(O[Fe]6789[O]1c1c(C[N]5(Cc5[n]3c(NC(=[O]2)C(C)(C)C)ccc5)Cc2[n]4cccc2)cc(cc1C[N]7(Cc1[n]8cccc1)Cc1[n]9c(NC(=[O]6)C(C)(C)C)ccc1)C)C.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Exploring Second Coordination Sphere Effects in Flavodiiron Nitric Oxide Reductase Model Complexes
• Authors of publication: Bracken, Abigail J.; Dong, Hai Thanh; Lengel, Michael O.; Lehnert, Nicolai
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.2466 ± 0.0004 Å
• b: 12.2933 ± 0.0006 Å
• c: 20.4907 ± 0.001 Å
• α: 101.362 ± 0.004°
• β: 91.443 ± 0.003°
• γ: 99.817 ± 0.003°
• Cell volume: 2974.6 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No