Information card for entry 7120673

Structure parameters

• Formula: C27 H33 N7 O8 Zn
• Calculated formula: C27 H33 N7 O8 Zn
• Title of publication: Assembly of the active center of organophosphorus hydrolase in metal‒organic frameworks via rational combination of functional ligands
• Authors of publication: Xia, Mengfan; Zhuo, Caixia; Ma, Xuejuan; Zhang, Xiaohong; Sun, Huaming; Zhai, Quan-Guo; Zhang, Yaodong
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 25.469 ± 0.003 Å
• b: 12.0512 ± 0.001 Å
• c: 21.523 ± 0.0017 Å
• α: 90°
• β: 116.159 ± 0.003°
• γ: 90°
• Cell volume: 5929.5 ± 1 ų
• Cell temperature: 123 ± 4 K
• Ambient diffraction temperature: 123 ± 4 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No