Information card for entry 2206183

Structure parameters

• Chemical name: Heptaaqua[tetrachlorophthalato(2-)]praseodymium(III) tetrachlorophthalate(-) tetrachlorophthalic acid monohydrate
• Formula: C24 H19 Cl12 O20 Pr
• Calculated formula: C24 H19 Cl12 O20 Pr
• SMILES: [Pr](OC(=O)c1c(C(=O)[O-])c(Cl)c(Cl)c(Cl)c1Cl)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].Clc1c(C(=O)O)c(c(Cl)c(Cl)c1Cl)C(=O)O.Clc1c(C(=O)O)c(c(Cl)c(Cl)c1Cl)C(=O)[O-].O
• Title of publication: Heptaaqua[tetrachlorophthalato(2‒)]praseodymium(III) tetrachlorophthalate(‒) tetrachlorophthalic acid monohydrate
• Authors of publication: Na, Xu; Yan, Ouyang; Dai-Zheng, Liao; Zong-Hui, Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1272 - m1274
• a: 6.9395 ± 0.0005 Å
• b: 16.2519 ± 0.0013 Å
• c: 19.1287 ± 0.0015 Å
• α: 67.382 ± 0.001°
• β: 86.524 ± 0.001°
• γ: 81.535 ± 0.001°
• Cell volume: 1969.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes