Information card for entry 2241276

Structure parameters

• Common name: erbium(III) 4-aminobenzoate trihydrate
• Chemical name: Bis(μ~2~-4-aminobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[bis(4-aminobenzoato-κ^2^<i>O</i>,<i>O</i>')diaquaerbium(III)] dihydrate
• Formula: C42 H48 Er2 N6 O18
• Calculated formula: C42 H48 Er2 N6 O18
• SMILES: c1(ccc(cc1)N)C1=[O][Er]23([OH2])([OH2])([O]=C(c4ccc(cc4)N)O2)(O1)[O]=C(c1ccc(cc1)N)O[Er]12([OH2])([OH2])([O]=C(c4ccc(cc4)N)O1)([O]=C(c1ccc(cc1)N)O2)[O]=C(c1ccc(cc1)N)O3.O.O
• 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: 9.0332 ± 0.0005 Å
• b: 10.9363 ± 0.0006 Å
• c: 12.6194 ± 0.0006 Å
• α: 89.015 ± 0.004°
• β: 72.105 ± 0.005°
• γ: 74.814 ± 0.005°
• Cell volume: 1142.21 ± 0.11 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.033
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes