Information card for entry 2227092

Structure parameters

• Chemical name: Bis(isonicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato-κ<i>O</i>)copper(II) dihydrate
• Formula: C28 H30 Cu N4 O8
• Calculated formula: C28 H30 Cu N4 O8
• SMILES: O.[Cu]([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)(OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.O
• Title of publication: Bis(isonicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato-κ<i>O</i>)copper(II) dihydrate
• Authors of publication: Hökelek, Tuncer; Saka, Güner; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m955 - m956
• a: 5.7138 ± 0.0002 Å
• b: 18.9948 ± 0.0004 Å
• c: 11.9671 ± 0.0003 Å
• α: 90°
• β: 95.906 ± 0.003°
• γ: 90°
• Cell volume: 1291.93 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes