Information card for entry 7219220

Structure parameters

• Formula: C26 H28 Cd N10 O10
• Calculated formula: C26 H24 Cd N10 O8
• SMILES: C12=C(N(C(=O)N(C1=O)C)C)O[Cd]1([N]2=O)([n]2c3ccccc3[nH]c2)([N](C2=C(N(C(=O)N(C2=O)C)C)O1)=O)[n]1c2ccccc2[nH]c1
• 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: 27.5068 ± 0.0012 Å
• b: 27.5068 ± 0.0012 Å
• c: 24.343 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15950.9 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No