Information card for entry 2204802

Structure parameters

• Chemical name: Bis(3,5-dimethyl-1,2,4-triazolato-κN^4^)bis(pivalic acid-κO)copper(II) dihydrate
• Formula: C18 H36 Cu N6 O6
• Calculated formula: C18 H36 Cu N6 O6
• SMILES: Cc1n([Cu]23(n4c(C)nnc4C)([OH]C(C(C)(C)C)=[O]2)[OH]C(C(C)(C)C)=[O]3)c(C)nn1.O.O
• Title of publication: Bis(3,5-dimethyl-1,2,4-triazolato-κ<i>N</i>^4^)bis(pivalic acid-κ<i>O</i>)copper(II) dihydrate
• Authors of publication: Zhou, Jian-Hao; Li, Yi-Zhi; Huang, Bin; Chen, Xue-Tai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1889 - m1891
• a: 13.27 ± 0.003 Å
• b: 12.861 ± 0.003 Å
• c: 8.77 ± 0.002 Å
• α: 90°
• β: 115.791 ± 0.004°
• γ: 90°
• Cell volume: 1347.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes