Information card for entry 7201456

Structure parameters

• Formula: C16 H14 Cd N4 O6
• Calculated formula: C16 H14 Cd N4 O6
• SMILES: [Cd]123(OC(=O)c4[n]2c(cnc4)C(O1)=O)([OH2])([OH2])[n]1ccccc1c1[n]3cccc1
• 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: 7.3378 ± 0.0015 Å
• b: 10.694 ± 0.002 Å
• c: 11.744 ± 0.002 Å
• α: 114.24 ± 0.03°
• β: 103.29 ± 0.03°
• γ: 93.4 ± 0.03°
• Cell volume: 805.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No