Information card for entry 7001511

Structure parameters

• Formula: C40 H56 F4 Fe2 N2 S6
• Calculated formula: C40 H56 F4 Fe2 N2 S6
• SMILES: [Fe]12([Fe](S1)(S2)(Sc1ccc(F)cc1)Sc1ccc(F)cc1)(Sc1ccc(F)cc1)Sc1ccc(F)cc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: A convenient ligand exchange pathway to [2Fe‒2S] ferredoxin analogues
• Authors of publication: Ballmann, Joachim; Sun, Xianru; Dechert, Sebastian; Schneider, Benjamin; Meyer, Franc
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 25
• Pages of publication: 4908 - 4917
• a: 8.7961 ± 0.0002 Å
• b: 15.7706 ± 0.0003 Å
• c: 16.0927 ± 0.0003 Å
• α: 86.266 ± 0.002°
• β: 87.872 ± 0.002°
• γ: 80.465 ± 0.002°
• Cell volume: 2196.07 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No