Information card for entry 2018243

Structure parameters

• Chemical name: poly[{μ~4~-4-[(carboxyatomethyl)sulfanyl]benzoato}(<i>N</i>,<i>N</i>- dimethylformamide)zinc]
• Formula: C12 H13 N O5 S Zn
• Calculated formula: C12 H13 N O5 S Zn
• SMILES: [Zn]123([O]=CN(C)C)[O]=C4O[Zn]([O]=CN(C)C)([O]=C(O1)CSc1ccc(cc1)C(=O)[O-])(OC(=[O]2)c1ccc(SCC(=O)[O-])cc1)[O]=C(O3)CSc1ccc(cc1)C1=[O][Zn]([O]=CN(C)C)OC(CSc2ccc4cc2)=[O][Zn](O1)[O]=CN(C)C
• Title of publication: A binuclear zinc polymer with paddlewheel building units and intersecting helical chains based on a flexible 4-[(carboxymethyl)sulfanyl]benzoic acid ligand
• Authors of publication: Zhang, Ming-Xing; Jiao, Xiao-Yan; Chen, Xin; Huang, Kun-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m324 - m326
• a: 7.873 ± 0.003 Å
• b: 10.225 ± 0.003 Å
• c: 17.006 ± 0.006 Å
• α: 90°
• β: 97.014 ± 0.004°
• γ: 90°
• Cell volume: 1358.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No