Information card for entry 4315452

Structure parameters

• Formula: C64 H80 Cd2 N4 O14 S4
• Calculated formula: C64 H72 Cd2 N4 O14 S4
• SMILES: [Cd]123([OH2])([O]=CN(C)C)([O]=CN(C)C)[O]=C(c4ccccc4SCc4c(C)c(C)c(CSc5ccccc5C5=[O][Cd]6(O5)([O]=C(c5ccccc5SCc5c(C)c(C)c(CSc7ccccc7C(=[O]2)O3)c(C)c5C)O6)([OH2])([O]=CN(C)C)[O]=CN(C)C)c(C)c4C)O1
• Title of publication: Self-Assembly of Metal-Organic Supramolecules: From a Metallamacrocycle and a Metal-Organic Coordination Cage to 1D or 2D Coordination Polymers Based on Flexible Dicarboxylate Ligands
• Authors of publication: Fangna Dai; Jianmin Dou; Haiyan He; Xiaoliang Zhao; Daofeng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4117 - 4124
• a: 8.6117 ± 0.0006 Å
• b: 12.9678 ± 0.001 Å
• c: 16.5318 ± 0.0013 Å
• α: 100.637 ± 0.001°
• β: 102.539 ± 0.001°
• γ: 105.665 ± 0.001°
• Cell volume: 1676.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No