Information card for entry 7211633

Structure parameters

• Formula: C16 H16 Cu N2 O4
• Calculated formula: C16 H16 Cu N2 O4
• SMILES: Cc1cc(c2C(=O)O[Cu]3([n]2c1)[n]1c(c(cc(c1)C)C)C(=O)O3)C
• Title of publication: Hydrothermal in situ ligand reaction: copper(II)-mediated stepwise oxidation of 2,3,5- and 2,4,6-trimethylpyridine to pyridinecarboxylates
• Authors of publication: Li, Cui-Jin; Lin, Zhuojia; Yun, Lei; Xie, Yu-Ling; Leng, Ji-Dong; Ou, Yong-Cong; Tong, Ming-Liang
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 425
• a: 5.0333 ± 0.0008 Å
• b: 13.995 ± 0.002 Å
• c: 10.7354 ± 0.0017 Å
• α: 90°
• β: 97.733 ± 0.002°
• γ: 90°
• Cell volume: 749.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No