Information card for entry 2023245

Structure parameters

• Chemical name: Bis[μ-2,2'-(4<i>H</i>-1,2,4-triazole-3,5-diyl)diacetato]bis[diaquacopper(II)] dihydrate
• Formula: C12 H22 Cu2 N6 O14
• Calculated formula: C12 H22 Cu2 N6 O14
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H-1,2,4-triazole-3,5-diyl)diacetate
• Authors of publication: Vynohradov, Oleksandr S.; Vashchenko, Oleksandr V.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Raspertova, Ilona V.; Lampeka, Rostyslav D.; Stoica, Alexandru-Constantin
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 976 - 980
• a: 6.5176 ± 0.0013 Å
• b: 9.4854 ± 0.0019 Å
• c: 15.967 ± 0.002 Å
• α: 90°
• β: 93.035 ± 0.015°
• γ: 90°
• Cell volume: 985.7 ± 0.3 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No