Information card for entry 1563305

Structure parameters

• Formula: C86 H62 Cd2 N20 O11
• Calculated formula: C86 H56 Cd2 N20 O11
• SMILES: c1(C(=O)O[Cd]23([n]4c5c6[n]2cccc6c2[nH]c(nc2c5ccc4)c2cccnc2)([n]2c4c(ccc2)c2nc([nH]c2c2c4[n]3ccc2)c2cccnc2)[OH2])ccc(cc1)c1ccc(C(=O)O[Cd]23([n]4c5c6[n]2cccc6c2[nH]c(nc2c5ccc4)c2cccnc2)([n]2c4c5[n]3cccc5c3[nH]c(nc3c4ccc2)c2cccnc2)[OH2])cc1.O.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: 20.627 ± 0.002 Å
• b: 20.627 ± 0.002 Å
• c: 35.584 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15140 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No