Information card for entry 4511704

Structure parameters

• Formula: C20 H22 Cu N4 O8
• Calculated formula: C20 H22 Cu N4 O8
• SMILES: c1cc(ccc1c1c[n](c[nH]1)[Cu]([n]1cc(c2ccc(cc2)C(=O)[O-])[nH]c1)([OH2])([OH2])([OH2])[OH2])C(=O)[O-]
• Title of publication: New Metal–Organic Frameworks Constructed from the 4-Imidazole-Carboxylate Ligand: Structural Diversities, Luminescence, and Gas Adsorption Properties
• Authors of publication: Chen, Shui-Sheng; Liu, Qing; Zhao, Yue; Qiao, Rui; Sheng, Liang-Quan; Liu, Zhao-Di; Yang, Song; Song, Cong-Fu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3727
• a: 6.3708 ± 0.0007 Å
• b: 6.8768 ± 0.0008 Å
• c: 12.2249 ± 0.0014 Å
• α: 95.797 ± 0.002°
• β: 97.358 ± 0.002°
• γ: 105.452 ± 0.002°
• Cell volume: 506.83 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No