Information card for entry 7000531

Structure parameters

• Formula: C19 H13 N2 O6
• Calculated formula: C19 H13 N2 O6
• SMILES: OC(=O)c1c(cccc1C(=O)O)C(=O)O.n1ccc(cc1)c1ccncc1
• Title of publication: Syntheses, structures and magnetic properties of a family of metal carboxylate polymers viain situ metal‒ligand reactions of benzene-1,2,3-tricarboxylic acid
• Authors of publication: Zheng, Yan-Zhen; Zhang, Yue-Biao; Tong, Ming-Liang; Xue, Wei; Chen, Xiao-Ming
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1396
• a: 26.141 ± 0.003 Å
• b: 7.8241 ± 0.001 Å
• c: 19.886 ± 0.002 Å
• α: 90°
• β: 126.979 ± 0.002°
• γ: 90°
• Cell volume: 3249.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No