Information card for entry 7201454

Structure parameters

• Formula: C28 H26 Cu2 N8 O18
• Calculated formula: C28 H26 Cu2 N8 O18
• SMILES: c12C(=[O][Cu]34([n]1c(C(=O)O4)c1C(=[O][Cu]45([n]1c2C(=O)O5)([n]1ccccc1c1[n]4cccc1)[OH2])O)([n]1ccccc1c1[n]3cccc1)[OH2])O.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
• Title of publication: ds-Block metal ions catalyzed decarboxylation of pyrazine-2,3,5,6-tetracarboxylic acid and the complexes obtained from hydrothermal reactions and novel water clusters
• Authors of publication: Yang, Ai-Hong; Quan, Ying-Ping; Gao, Hong-Ling; Fang, Su-Rong; Zhang, Yan-Ping; Zhao, Li-Hua; Cui, Jian-Zhong; Wang, Jian-Hui; Shi, Wei; Cheng, Peng
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2719
• a: 7.0457 ± 0.0014 Å
• b: 18.245 ± 0.004 Å
• c: 12.884 ± 0.003 Å
• α: 90°
• β: 98.89 ± 0.03°
• γ: 90°
• Cell volume: 1636.3 ± 0.6 ų
• Cell temperature: 113 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No