Information card for entry 2230495

Structure parameters

• Chemical name: Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4- ethylbenzoato-κ<i>O</i>)copper(II)
• Formula: C38 H50 Cu N4 O8
• Calculated formula: C38 H50 Cu N4 O8
• SMILES: [Cu](OC(=O)c1ccc(cc1)CC)(OC(=O)c1ccc(cc1)CC)([OH2])([OH2])([n]1cccc(c1)C(=O)N(CC)CC)[n]1cccc(c1)C(=O)N(CC)CC
• Title of publication: Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4-ethylbenzoato-κ<i>O</i>)copper(II)
• Authors of publication: Necefoğlu, Hacali; Maracı, Ali; Aktaş, Vedat; Tercan, Barış; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m780 - m781
• a: 8.3607 ± 0.0002 Å
• b: 12.4053 ± 0.0004 Å
• c: 17.8932 ± 0.0006 Å
• α: 90°
• β: 98.132 ± 0.003°
• γ: 90°
• Cell volume: 1837.17 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes