Information card for entry 2241957

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)cadmium
• Formula: C36 H40 Cd N6 O8
• Calculated formula: C36 H40 Cd N6 O8
• SMILES: c1c[n]([Cd]([n]2cc(ccc2)C(=O)N(CC)CC)(OC(=O)c2ccc(cc2)C#N)(OC(=O)c2ccc(cc2)C#N)([OH2])[OH2])cc(c1)C(=O)N(CC)CC
• Title of publication: Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)cadmium
• Authors of publication: Akduran, Nurcan; Sertçelik, Mustafa; Aydoğdu, Ömer; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1827 - 1829
• a: 7.5125 ± 0.0002 Å
• b: 8.6671 ± 0.0003 Å
• c: 15.3079 ± 0.0005 Å
• α: 86.198 ± 0.003°
• β: 76.249 ± 0.004°
• γ: 74.73 ± 0.003°
• Cell volume: 933.97 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes