Information card for entry 4515539

Structure parameters

• Formula: C88 H44 Mo0.96 O32 S1.92 Zr6
• Calculated formula: C88 H44 Mo0.96 O32 S2.24 Zr6
• Title of publication: Redox-Mediator-Assisted Electrocatalytic Hydrogen Evolution from Water by a Molybdenum Sulfide-Functionalized Metal‒Organic Framework
• Authors of publication: Noh, Hyunho; Kung, Chung-Wei; Otake, Ken-ichi; Peters, Aaron W.; Li, Zhanyong; Liao, Yijun; Gong, Xinyi; Farha, Omar K.; Hupp, Joseph T.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 9848
• a: 39.254 ± 0.007 Å
• b: 39.254 ± 0.007 Å
• c: 16.542 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22074 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.2833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No