Information card for entry 2234524

Structure parameters

• Chemical name: Heptaaqua(3,4,5,6-tetrachlorophthalato-κ<i>O</i>^1^)erbium(III) 2-carboxy-3,4,5,6-tetrachlorobenzoate‒3,4,5,6-tetrachlorophthalic acid‒water (1/1/1)
• Formula: C24 H19 Cl12 Er O20
• Calculated formula: C24 H19 Cl12 Er O20
• SMILES: [Er](OC(=O)c1c(c(Cl)c(Cl)c(Cl)c1Cl)C(=O)[O-])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)[O-])C(=O)O.Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)O)C(=O)O.O
• Title of publication: Heptaaqua(3,4,5,6-tetrachlorophthalato-κ<i>O</i>^1^)erbium(III) 2-carboxy-3,4,5,6-tetrachlorobenzoate‒3,4,5,6-tetrachlorophthalic acid‒water (1/1/1)
• Authors of publication: Ouyang, Yan; Shao, Jia; Hao, Lanfang; Lu, Jixin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m662 - m663
• a: 6.865 ± 0.002 Å
• b: 16.229 ± 0.005 Å
• c: 19.019 ± 0.007 Å
• α: 67.43 ± 0.008°
• β: 86.597 ± 0.013°
• γ: 81.626 ± 0.014°
• Cell volume: 1935.8 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0281
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes