Information card for entry 7120672

Structure parameters

• Formula: C40 H28 N16 O18 S2 Zn2
• Calculated formula: C40 H28 N16 O18 S2 Zn2
• SMILES: c1c2C3(O)c4[nH]cc[n]4[Zn]4([n]5cc[nH]c35)(OS(=O)(=O)[O-])[n]3cc[nH]c3C(c3cc(ccc3)C3(O)c5[nH]cc[n]5[Zn]5([n]6cc[nH]c36)([n]3cc[nH]c3C(c(c2)cc1)(O)c1[nH]cc[n]51)OS(=O)(=O)[O-])(O)c1nccn41.O.O.O.O.O.O
• 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: 8.6739 ± 0.0004 Å
• b: 13.1233 ± 0.0006 Å
• c: 21.5232 ± 0.0008 Å
• α: 90°
• β: 94.249 ± 0.004°
• γ: 90°
• Cell volume: 2443.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No