Information card for entry 2231662

Structure parameters

• Chemical name: Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4- triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
• Formula: C15 H14 Cl2 Cu N4 O
• Calculated formula: C15 H14 Cl2 Cu N4 O
• SMILES: [Cu]1(Cl)(Cl)[n]2nc(n(c2c2[n]1cccc2)c1ccccc1)COC
• Title of publication: Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II)
• Authors of publication: Cao, Shouping; Wang, Zuoxiang; Jin, Xiaofei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1273
• a: 16.6512 ± 0.0011 Å
• b: 11.2056 ± 0.0007 Å
• c: 17.9966 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3357.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes