Information card for entry 7200708

Structure parameters

• Formula: C20 H14 N4 Ni O10
• Calculated formula: C20 H14 N4 Ni O10
• SMILES: [Ni]123(OC(=O)c4[n]2c(C(=O)O1)c(nc4C(=O)O)C(=O)O)([OH2])[n]1cccc2ccc4ccc[n]3c4c12.O
• Title of publication: Syntheses and crystal structures of two new nickel(II) complexes with pyrazine-2,3,5,6-tetracarboxylate
• Authors of publication: Zhao, Li-Hua; Quan, Ying-Ping; Yang, Ai-Hong; Cui, Jian-Zhong; Gao, Hong-Ling; Lu, Fan-Li; Shi, Wei; Cheng, Peng
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1427
• a: 8.0552 ± 0.0016 Å
• b: 25.966 ± 0.005 Å
• c: 9.888 ± 0.002 Å
• α: 90°
• β: 107.59 ± 0.03°
• γ: 90°
• Cell volume: 1971.5 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No