Information card for entry 7202883

Structure parameters

• Formula: C44 H34 N4 O17 Zn2
• Calculated formula: C44 H32 N4 O17 Zn2
• SMILES: c1cc[n]2[Zn]3(OC(=O)c4cc(cc(OCC(=O)O[Zn]5([n]6cccc7ccc8ccc[n]5c8c67)(OC(=O)c5cc(cc(OCC(=O)O3)c5)C(=O)O)[OH2])c4)C(=O)O)([OH2])[n]3cccc4ccc1c2c34.O
• Title of publication: Scorpion-shaped carboxylate ligand tailored molecular square, bilayer, self-threading and (3,6)-connected nets
• Authors of publication: Cao, Xin-Yi; Zhang, Jian; Li, Zhao-Ji; Cheng, Jian-Kai; Yao, Yuan-Gen
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 806
• a: 13.0204 ± 0.001 Å
• b: 20.3203 ± 0.0014 Å
• c: 15.8814 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4201.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No