Information card for entry 7205340

Structure parameters

• Formula: C42 H36 As2 Cd2 N6 O14 S2
• Calculated formula: C42 H36 As2 Cd2 N6 O14 S2
• SMILES: [n]12c(cccc2)c2[n]3c(ccc2)c2[n]([Cd]413[O]=[As](c1c(cccc1)S(=O)(=O)O5)(O)O[Cd]13([n]6ccccc6c6[n]1c(ccc6)c1[n]3cccc1)[O]=[As](c1c(cccc1)S(=O)(=O)O5)(O)O4)cccc2.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: 8.43 ± 0.003 Å
• b: 11.21 ± 0.004 Å
• c: 13.47 ± 0.005 Å
• α: 91.35 ± 0.002°
• β: 107.89 ± 0.005°
• γ: 111.45 ± 0.004°
• Cell volume: 1114.1 ± 0.7 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: 0.0273
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No