Information card for entry 4121106

Structure parameters

• Formula: C19 H16 Fe2 O10 S2
• Calculated formula: C19 H16 Fe2 O10 S2
• Title of publication: Enhanced Photochemical Hydrogen Production by a Molecular Diiron Catalyst Incorporated into a Metal-Organic Framework
• Authors of publication: Sonja Pullen; Honghan Fei; Andreas Orthaber; Seth M. Cohen; Sascha Ott
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16997 - 17003
• a: 12.641 ± 0.007 Å
• b: 9.564 ± 0.005 Å
• c: 20.25 ± 0.01 Å
• α: 90°
• β: 107.43 ± 0.02°
• γ: 90°
• Cell volume: 2336 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1738
• Residual factor for significantly intense reflections: 0.1485
• Weighted residual factors for significantly intense reflections: 0.3283
• Weighted residual factors for all reflections included in the refinement: 0.3398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No