Information card for entry 2017080

Structure parameters

• Chemical name: <i>catena</i>-poly[[[diaqua(1-benzofuran-2,3-dicarboxylato)copper(II)]-μ- 1,2-di-4-pyridylethane] dihydrate]
• Formula: C22 H24 Cu N2 O9
• Calculated formula: C22 H24 Cu N2 O9
• SMILES: [Cu](OC(=O)c1c2ccccc2oc1C(=O)[O-])([n]1ccc(cc1)CCc1ccncc1)([OH2])([OH2])[n]1ccc(CCc2cc[n]([Cu](OC(=O)c3c4ccccc4oc3C(=O)[O-])([OH2])[OH2])cc2)cc1.O.O.O.O
• Title of publication: The coordination polymers poly[μ-4,4'-bipyridyl-di-μ-formato-copper(II)] and <i>catena</i>-poly[[[diaqua(1-benzofuran-2,3-dicarboxylato)copper(II)]-μ-1,2-di-4-pyridylethane] dihydrate]
• Authors of publication: Koner, Rajesh; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m185 - m189
• a: 13.3333 ± 0.0003 Å
• b: 15.125 ± 0.0003 Å
• c: 11.9108 ± 0.0002 Å
• α: 90°
• β: 110.982 ± 0.0007°
• γ: 90°
• Cell volume: 2242.73 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes