Information card for entry 4102608

Structure parameters

• Formula: C25 H11 Fe2 N O8 S2
• Calculated formula: C25 H11 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1c1ccc4C(=O)N(C(=O)c5ccc([S]23)c1c45)c1ccc(cc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Ultrafast Photodriven Intramolecular Electron Transfer from a Zinc Porphyrin to a Readily Reduced Diiron Hydrogenase Model Complex
• Authors of publication: Amanda P. S. Samuel; Dick T. Co; Charlotte L. Stern; Michael R. Wasielewski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8813 - 8815
• a: 15.2702 ± 0.0005 Å
• b: 10.1219 ± 0.0004 Å
• c: 15.6273 ± 0.0005 Å
• α: 90°
• β: 96.918 ± 0.002°
• γ: 90°
• Cell volume: 2397.82 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No