Information card for entry 7219221

Structure parameters

• Formula: C22 H30 Cd N8 O12
• Calculated formula: C22 H30 Cd N8 O12
• SMILES: c1cccc[n]1[Cd]([OH2])([OH2])([n]1ccccc1)([OH2])[OH2].C1(N=O)C(=O)N(C(=O)N(C)C=1[O-])C.C1(N=O)C(=O)N(C(=O)N(C)C=1[O-])C
• Title of publication: Cadmium(II) complexes containing N,N´-dimethylvioluric acid as ligand or counteranion: Synthesis, characterization, crystal structures and DFT study
• Authors of publication: Frontera, Antonio; Banik, Rupak; Roy, Subhadip; Bauza, Antonio; Das, Subrata
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.4597 ± 0.0005 Å
• b: 9.1787 ± 0.0005 Å
• c: 10.2999 ± 0.0006 Å
• α: 88.351 ± 0.002°
• β: 85.19 ± 0.002°
• γ: 62.638 ± 0.002°
• Cell volume: 707.75 ± 0.07 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: 0.0233
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No