Information card for entry 7205335

Structure parameters

• Formula: C32 H26 As2 Cd2 N4 O12 S2
• Calculated formula: C32 H26 As2 Cd2 N4 O12 S2
• SMILES: [Cd]1234([n]5ccccc5c5[n]1cccc5)[O]=[As]1(c5c(S(=[O]2)(O[Cd]26([n]7ccccc7c7[n]2cccc7)(O1)[O]=[As](c1c(S(=[O]6)(O4)=O)cccc1)(O3)O)=O)cccc5)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: 8.191 ± 0.005 Å
• b: 20.656 ± 0.012 Å
• c: 21.283 ± 0.013 Å
• α: 90°
• β: 94.942 ± 0.013°
• γ: 90°
• Cell volume: 3588 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No