Information card for entry 2241277

Structure parameters

• Common name: erbium 4-chloro-3-nitrobenzoate dimethyl sulfoxide
• Chemical name: Poly[hexakis(μ~2~-4-chloro-3-nitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(dimethyl sulfoxide-κ<i>O</i>)dierbium(III)]
• Formula: C46 H30 Cl6 Er2 N6 O26 S2
• Calculated formula: C46 H30 Cl6 Er2 N6 O26 S2
• SMILES: [Er]1234([O]=S(C)C)([O]=C(O[Er]567([O]=S(C)C)([O]=C(O4)c4cc(N(=O)=O)c(Cl)cc4)[O]=C(O[Er]([O]=C(O5)c4cc(N(=O)=O)c(Cl)cc4)([O]=S(C)C)([O]=C(O6)c4cc(N(=O)=O)c(Cl)cc4)OC(=[O]7)c4cc(N(=O)=O)c(Cl)cc4)c4cc(N(=O)=O)c(Cl)cc4)c4cc(N(=O)=O)c(Cl)cc4)[O]=C(O[Er]([O]=C(O1)c1cc(N(=O)=O)c(Cl)cc1)([O]=S(C)C)(OC(=O)c1cc(N(=O)=O)c(Cl)cc1)(OC(=O)c1cc(N(=O)=O)c(Cl)cc1)([O]=C(O2)c1cc(N(=O)=O)c(Cl)cc1)OC(=[O]3)c1cc(N(=O)=O)c(Cl)cc1)c1cc(N(=O)=O)c(Cl)cc1
• Title of publication: Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1457 - 1461
• a: 8.2408 ± 0.0003 Å
• b: 12.404 ± 0.0008 Å
• c: 15.3409 ± 0.001 Å
• α: 111.443 ± 0.006°
• β: 98.063 ± 0.004°
• γ: 96.684 ± 0.004°
• Cell volume: 1421.04 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes