Information card for entry 7205338

Structure parameters

• Formula: C36 H34 As2 Cd2 N4 O14 S2
• Calculated formula: C36 H30 As2 Cd2 N4 O14 S2
• SMILES: c1[n]2c3c4[n](cccc4ccc3cc1)[Cd]1342[O]=[As]2(O)c5c(cccc5)S(=O)(=[O]3)O[Cd]35([n]6cccc7ccc8ccc[n]3c8c67)([O]=[As](c3c(cccc3)S(=O)(=[O]5)O4)(O)O1)O2.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: 8.631 ± 0.007 Å
• b: 11.609 ± 0.007 Å
• c: 11.754 ± 0.007 Å
• α: 60.83 ± 0.03°
• β: 73.29 ± 0.04°
• γ: 75.08 ± 0.04°
• Cell volume: 975.2 ± 1.2 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: 0.0988
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No