Information card for entry 7205339

Structure parameters

• Formula: C42 H32 As2 N6 O12 S2 Zn2
• Calculated formula: C42 H32 As2 N6 O12 S2 Zn2
• SMILES: c1(c(cccc1)S(=O)(=O)[O-])[As]1(=[O][Zn]23([n]4ccccc4c4[n]2c(ccc4)c2[n]3cccc2)O[As](c2c(cccc2)S(=O)(=O)[O-])(=[O][Zn]23(O1)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1)O)O
• Title of publication: Towards rational design of zinc(ii) and cadmium(ii) sulfonate-arsonates with low dimensional aggregations
• Authors of publication: Yi, Fei-Yan; Xu, Hai-Bing; Zhou, Tian-Hua; Mao, Jiang-Gao
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1480
• a: 8.393 ± 0.002 Å
• b: 9.906 ± 0.003 Å
• c: 13.577 ± 0.004 Å
• α: 88.783 ± 0.009°
• β: 74.243 ± 0.006°
• γ: 75.784 ± 0.008°
• Cell volume: 1051.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No