Information card for entry 7001508

Structure parameters

• Formula: C48 H76 Fe2 N2 S6
• Calculated formula: C48 H76 Fe2 N2 S6
• SMILES: c1(c(cccc1C)C)S[Fe]12(S[Fe]2(S1)(Sc1c(cccc1C)C)Sc1c(cccc1C)C)Sc1c(cccc1C)C.[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: 11.8071 ± 0.0004 Å
• b: 16.8841 ± 0.0004 Å
• c: 13.2627 ± 0.0004 Å
• α: 90°
• β: 105.673 ± 0.002°
• γ: 90°
• Cell volume: 2545.64 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No