Information card for entry 1563307

Structure parameters

• Formula: C82 H58 Cd2 N16 O9 S4
• Calculated formula: C82 H56 Cd2 N16 O9 S4
• SMILES: c1ccc2c3c([nH]c(n3)c3sccc3)c3c4c2[n]1[Cd]1([n]2cccc5c2c2[n]1cccc2c1[nH]c(nc51)c1sccc1)(OC(=O)c1ccc(c2ccc(cc2)C(=O)O[Cd]25([n]6cccc7c8c(c9ccc[n]2c9c67)[nH]c(n8)c2sccc2)([n]2cccc6c7[nH]c(nc7c7ccc[n]5c7c26)c2sccc2)O)cc1)([n]4ccc3)O.O.O.O
• Title of publication: A series of Cd(II) complexes with π‒π stacking and hydrogen bonding interactions: Structural diversities by varying the ligands
• Authors of publication: Wang, Xiuli; Zhang, Jinxia; Liu, Guocheng; Lin, Hongyan
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2011
• Journal volume: 184
• Journal issue: 2
• Pages of publication: 280 - 288
• a: 20.587 ± 0.005 Å
• b: 20.587 ± 0.005 Å
• c: 34.824 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 14759 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No