Information card for entry 2207066

Structure parameters

• Chemical name: catena-Poly[bis[bis(1H-benzotriazole)zinc(II)]-μ~4~-benzene- 1,2,4,5-trtracarboxylato]
• Formula: C34 H22 N12 O8 Zn2
• Calculated formula: C34 H22 N12 O8 Zn2
• SMILES: [Zn]1([n]2n[nH]c3c2cccc3)([n]2n[nH]c3c2cccc3)OC(=O)c2cc(c(C(=O)O[Zn]([n]3n[nH]c4c3cccc4)[n]3n[nH]c4c3cccc4)cc2C(=O)O[Zn]([n]2n[nH]c3c2cccc3)[n]2n[nH]c3c2cccc3)C(=O)O[Zn]([n]2n[nH]c3c2cccc3)([n]2n[nH]c3c2cccc3)OC(=O)c2cc(C(=O)O1)c(C(=O)[O-])cc2C(=O)[O-]
• Title of publication: <i>catena</i>-Poly[bis[bis(1<i>H</i>-benzotriazole)zinc(II)]-μ~4~-benzene-1,2,4,5-tetracarboxylato], a one-dimensional coordination polymer with double chains
• Authors of publication: Zhe An; Hao Sun; Rong-Shun Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2157 - m2159
• a: 7.7961 ± 0.0016 Å
• b: 19.346 ± 0.004 Å
• c: 10.732 ± 0.002 Å
• α: 90°
• β: 101.78 ± 0.03°
• γ: 90°
• Cell volume: 1584.5 ± 0.6 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes