Information card for entry 2221163

Structure parameters

• Chemical name: <i>trans</i>,<i>trans</i>,<i>trans</i>-Diaquabis(nicotinamide-κ<i>N</i>)bis(2- nitrobenzoato-κ<i>O</i>)cadmium(II) dihydrate
• Formula: C26 H28 Cd N6 O14
• Calculated formula: C26 H28 Cd N6 O14
• SMILES: c1(c(cccc1)N(=O)=O)C(=O)O[Cd]([n]1cc(ccc1)C(=O)N)([OH2])([n]1cc(ccc1)C(=O)N)(OC(=O)c1c(cccc1)N(=O)=O)[OH2].O.O
• Title of publication: <i>trans</i>,<i>trans</i>,<i>trans</i>-Diaquabis(nicotinamide-κ<i>N</i>)bis(2-nitrobenzoato-κ<i>O</i>)cadmium(II) dihydrate
• Authors of publication: Zhang, Kou-Lin; Yang, Bo; Lin, Jian-Guo; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: m292
• a: 7.9365 ± 0.0008 Å
• b: 19.589 ± 0.002 Å
• c: 10.059 ± 0.001 Å
• α: 90°
• β: 103.178 ± 0.002°
• γ: 90°
• Cell volume: 1522.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes