Information card for entry 2238454

Structure parameters

• Chemical name: Aquabis(3-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)copper(II)
• Formula: C34 H38 Cl2 Cu N4 O7
• Calculated formula: C34 H38 Cl2 Cu N4 O7
• SMILES: C(=O)(c1cc(ccc1)Cl)O[Cu]([OH2])([n]1cccc(c1)C(=O)N(CC)CC)([n]1cc(ccc1)C(=O)N(CC)CC)OC(=O)c1cc(ccc1)Cl
• Title of publication: Aquabis(3-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)copper(II)
• Authors of publication: Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: m458 - m459
• a: 15.9185 ± 0.0009 Å
• b: 19.2366 ± 0.0011 Å
• c: 11.5535 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3537.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes