Information card for entry 4133552

Structure parameters

• Formula: C84 H36 O32 Zr6
• Calculated formula: C84 H36 O32 Zr6
• Title of publication: Creating Well-Defined Hexabenzocoronene in Zirconium Metal-Organic Framework by Postsynthetic Annulation.
• Authors of publication: Qin, Jun-Sheng; Yuan, Shuai; Zhang, Lei; Li, Bao; Du, Dong-Ying; Huang, Ning; Guan, Wei; Drake, Hannah F.; Pang, Jiandong; Lan, Ya-Qian; Alsalme, Ali; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 2054 - 2060
• a: 44.655 ± 0.01 Å
• b: 44.655 Å
• c: 44.655 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 89045 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 227
• Hermann-Mauguin space group symbol: F d -3 m :2
• Hall space group symbol: -F 4vw 2vw 3
• Residual factor for all reflections: 0.1856
• Residual factor for significantly intense reflections: 0.1625
• Weighted residual factors for significantly intense reflections: 0.4203
• Weighted residual factors for all reflections included in the refinement: 0.4359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.744
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No