Information card for entry 1562336

Structure parameters

• Formula: C20 H20 Cl2 Cu N6 O5
• Calculated formula: C20 H20 Cl2 Cu N6 O5
• SMILES: [OH2][Cu]([n]1cn(Cc2ccc(cc2)C(=O)O)nc1)([n]1cn(Cc2ccc(cc2)C(=O)O)nc1)(Cl)Cl
• 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: 17.899 ± 0.002 Å
• b: 8.0675 ± 0.0012 Å
• c: 7.84 ± 0.0011 Å
• α: 90°
• β: 95.565 ± 0.002°
• γ: 90°
• Cell volume: 1126.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No