Information card for entry 2016918

Structure parameters

• Chemical name: heptaaquabis(3-carboxy-1-benzofuran-2-carboxylato-κ<i>O</i>^3^)lanthanum(IV) bis(hemihydrogen 3-carboxy-1-benzofuran-2-carboxylate) tetrahydrate
• Formula: C40 H43 La O31
• Calculated formula: C40 H34 La O27
• SMILES: C(c1c(C(=O)[O-])oc2c1cccc2)(=[O][La]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C(c1c(C(=O)[O-])oc2ccccc12)O)O.C(=O)(c1c(C(=O)[O-])oc2ccccc12)O.C(=O)(c1c(C(=O)[O-])oc2ccccc12)O
• Title of publication: Probing the supramolecular interaction synthons of 1-benzofuran-2,3-dicarboxylic acid in its monoanionic form
• Authors of publication: Koner, Rajesh; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m37 - m41
• a: 38.925 ± 0.0016 Å
• b: 8.6186 ± 0.0003 Å
• c: 28.443 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9542 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes