Information card for entry 2016917

Structure parameters

• Chemical name: Bis(3-carboxy-1-benzofuran-2-carboxylato-κO^3^)tetrakis(1H-imidazole- κN^3^)copper(II)
• Formula: C32 H26 Cu N8 O10
• Calculated formula: C32 H26 Cu N8 O10
• SMILES: c1c[nH]c[n]1[Cu]([O]=C(c1c(C(=O)[O-])oc2c1cccc2)O)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1cc[nH]c1)[O]=C(c1c2ccccc2oc1C(=O)[O-])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: 8.1383 ± 0.0002 Å
• b: 9.9782 ± 0.0003 Å
• c: 11.3225 ± 0.0002 Å
• α: 107.505 ± 0.0012°
• β: 108.483 ± 0.0014°
• γ: 99.4472 ± 0.0009°
• Cell volume: 796.68 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes