Information card for entry 4106376

Structure parameters

• Formula: C91.38 H82.57 Cl0.83 Fe2 N2 O9 S
• Calculated formula: C91.385 H82.579 Cl0.83 Fe2 N2 O9 S
• Title of publication: Toward Functional Carboxylate-Bridged Diiron Protein Mimics: Achieving Structural Stability and Conformational Flexibility Using a Macrocylic Ligand Framework
• Authors of publication: Loi H. Do; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10568 - 10581
• a: 15.1504 ± 0.0018 Å
• b: 17.19 ± 0.002 Å
• c: 17.956 ± 0.002 Å
• α: 117.07 ± 0.002°
• β: 92.599 ± 0.002°
• γ: 108.544 ± 0.002°
• Cell volume: 3846.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2493
• Weighted residual factors for all reflections included in the refinement: 0.2622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No