Information card for entry 4102441

Structure parameters

• Formula: C53 H40 Cd Cl2 N12 O9 S
• Calculated formula: C53 H40 Cd Cl2 N12 O9 S
• Title of publication: Adsorption and Separation of Reactive Aromatic Isomers and Generation and Stabilization of Their Radicals within Cadmium(II)-Triazole Metal-Organic Confined Space in a Single-Crystal-to-Single-Crystal Fashion
• Authors of publication: Qi-Kui Liu; Jian-Ping Ma; Yu-Bin Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7005 - 7017
• a: 15.8792 ± 0.0011 Å
• b: 15.8792 ± 0.0011 Å
• c: 21.594 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5444.9 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No