Information card for entry 1555282

Structure parameters

• Formula: C57 H28 O16 Zr3
• Calculated formula: C63 O16 Zr3
• Title of publication: Visible-light harvesting pyrene-based MOFs as efficient ROS generators
• Authors of publication: Zhang, Yingmu; Pang, Jiandong; Li, Jialuo; Yang, Xinyu; Feng, Mingbao; Cai, Peiyu; Zhou, Hong-Cai
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 8455
• a: 15.092 ± 0.0012 Å
• b: 15.092 ± 0.0012 Å
• c: 98.494 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22434 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d :2
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.319
• Weighted residual factors for all reflections included in the refinement: 0.3561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No