Information card for entry 1562334

Structure parameters

• Formula: C20 H12 Cu N6 O4
• Calculated formula: C20 H12 Cu N6 O4
• SMILES: [Cu]1(OC(=O)c2ccc(cc2)Cn2c[n](cn2)[Cu]OC(=O)c2ccc(cc2)Cn2c[n]1cn2)(OC(=O)c1ccc(cc1)Cn1cncn1)[n]1cn(nc1)Cc1ccc(cc1)C(=O)[O-]
• Title of publication: Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities
• Authors of publication: Xiong, Pingping; Li, Jie; Bu, Huaiyu; Wei, Qing; Zhang, Ruolin; Chen, Sanping
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2014
• Journal volume: 215
• Pages of publication: 292 - 299
• a: 5.3239 ± 0.001 Å
• b: 16.558 ± 0.003 Å
• c: 10.639 ± 0.002 Å
• α: 90°
• β: 93.435 ± 0.004°
• γ: 90°
• Cell volume: 936.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1204
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No