Information card for entry 7055403

Structure parameters

• Formula: C36 H44 Cl2 N12 O26 Pr2
• Calculated formula: C36 H44 Cl2 N12 O26 Pr2
• SMILES: Cl(=O)(=O)(=O)[O-].n1(c2ccc(C3=[O][Pr]4(O3)([OH2])([OH2])([OH2])([OH2])([O]=C(c3ccc(cc3)n3cnnc3)O[Pr]3([O]=C(O3)c3ccc(n5cnnc5)cc3)([OH2])([OH2])([OH2])([OH2])([O]=C(c3ccc(cc3)n3cnnc3)O4)[OH2])[OH2])cc2)cnnc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Lanthanide-based coordination compounds assembled by 4-(4-carboxyphenyl)-1,2,4-triazole: synthesis, structures, Hirshfeld surface and luminescence properties
• Authors of publication: Liu, Qing-Ling; Yang, Li-Jing; Luo, Yang-Hui; Sun, Baiwang
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 3892 - 3898
• a: 6.816 ± 0.0014 Å
• b: 17.247 ± 0.003 Å
• c: 27.329 ± 0.006 Å
• α: 90°
• β: 91.03 ± 0.03°
• γ: 90°
• Cell volume: 3212.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No