Information card for entry 2238876

Structure parameters

• Chemical name: Bis(5-hydroxyisophthalato-κ<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-κ<i>N</i>^3^)pyridinium]copper(II) tetrahydrate
• Formula: C38 H36 Cu N6 O16
• Calculated formula: C38 H36 Cu N6 O16
• SMILES: c1ccc(c[n]1[Cu](OC(=O)c1cc(cc(O)c1)C(=O)[O-])([n]1cccc(c1)C(=O)Nc1cc[nH+]cc1)OC(=O)c1cc(cc(O)c1)C(=O)[O-])C(=O)Nc1cc[nH+]cc1.O.O.O.O
• Title of publication: Bis(5-hydroxyisophthalato-κ<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-κ<i>N</i>^3^)pyridinium]copper(II) tetrahydrate
• Authors of publication: O'Donovan, Megan E.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m663
• a: 16.402 ± 0.002 Å
• b: 7.7699 ± 0.001 Å
• c: 16.403 ± 0.002 Å
• α: 90°
• β: 115.466 ± 0.001°
• γ: 90°
• Cell volume: 1887.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0315
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No