Information card for entry 4124539

Structure parameters

• Formula: C38 H50 Mn2 N8 O13 S2
• Calculated formula: C38 H44 Mn2 N8 O13 S2
• Title of publication: How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.
• Authors of publication: Beckwith, Martha A.; Ames, William; Vila, Fernando D.; Krewald, Vera; Pantazis, Dimitrios A.; Mantel, Claire; Pécaut, Jacques; Gennari, Marcello; Duboc, Carole; Collomb, Marie-Noëlle; Yano, Junko; Rehr, John J.; Neese, Frank; DeBeer, Serena
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12815 - 12834
• a: 9.868 ± 0.004 Å
• b: 10.525 ± 0.004 Å
• c: 11.993 ± 0.005 Å
• α: 80.076 ± 0.007°
• β: 74.657 ± 0.007°
• γ: 76.182 ± 0.007°
• Cell volume: 1158.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No