Information card for entry 4513202

Structure parameters

• Formula: C66 H49 Cd2 N18 O12
• Calculated formula: C66 H49 Cd2 N18 O12
• Title of publication: Auxiliary Ligand-Assisted Structural Variation of Cd(II) Metal‒Organic Frameworks Showing 2D →3D Polycatenation and Interpenetration: Synthesis, Structure, Luminescence Properties, and Selective Sensing of Trinitrophenol
• Authors of publication: Singh, Divyendu; Nagaraja, C. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3356
• a: 22.317 ± 0.005 Å
• b: 9.927 ± 0.005 Å
• c: 31.901 ± 0.005 Å
• α: 90 ± 0.005°
• β: 109.521 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6661 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No