Information card for entry 2022992

Structure parameters

• Chemical name: Diaquabis(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
• Formula: C8 H12 Cu N6 O6
• Calculated formula: C8 H12 Cu N6 O6
• Title of publication: Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxyl-ato)copper(II).
• Authors of publication: Petrenko, Yuliia P.; Vynohradov, Oleksandr S.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Raspertova, Ilona V.; Shova, Sergiu; Lampeka, Rostyslav D.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 1
• Pages of publication: 54 - 57
• a: 6.8465 ± 0.0004 Å
• b: 7.1097 ± 0.0007 Å
• c: 7.209 ± 0.0005 Å
• α: 79.267 ± 0.007°
• β: 83.193 ± 0.006°
• γ: 64.076 ± 0.008°
• Cell volume: 309.8 ± 0.05 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0246
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes