Information card for entry 4117702

Structure parameters

• Formula: C73 H50 F12 Mo2 N16 O12 S4
• Calculated formula: C73 H50 F12 Mo2 N16 O12 S4
• Title of publication: Computational and Experimental Study of the Mechanism of Hydrogen Generation from Water by a Molecular Molybdenum-Oxo Electrocatalyst
• Authors of publication: Eric J. Sundstrom; Xinzheng Yang; V. Sara Thoi; Hemamala I. Karunadasa; Christopher J. Chang; Jeffrey R. Long; Martin Head-Gordon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5233 - 5242
• a: 12.4356 ± 0.0006 Å
• b: 15.7501 ± 0.0008 Å
• c: 20.2185 ± 0.001 Å
• α: 90°
• β: 90.681 ± 0.002°
• γ: 90°
• Cell volume: 3959.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.3049
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 2.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No