Information card for entry 7207393

Structure parameters

• Formula: C12 H8 Cu N2 O4
• Calculated formula: C12 H8 Cu N2 O4
• SMILES: c1cccc2C(=O)O[Cu]3([n]12)[n]1ccccc1C(=O)O3
• Title of publication: Synthesis and properties of five unexpected copper complexes with ring-cleavage of 3,6-di-2-pyridyl-1,2,4,5–tetrazine by one pot in situ hydrothermal reaction
• Authors of publication: Cui, Jiehu; Huang, Liangfang; Lu, Zhenzhong; Li, Yizhi; Guo, Zijian; Zheng, Hegen
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2258
• a: 3.7781 ± 0.0017 Å
• b: 12.032 ± 0.005 Å
• c: 11.896 ± 0.005 Å
• α: 90°
• β: 91.585 ± 0.009°
• γ: 90°
• Cell volume: 540.6 ± 0.4 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: 0.0538
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No