Information card for entry 7219219

Structure parameters

• Formula: C6 H9 N3 O5
• Calculated formula: C6 H9 N3 O5
• 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: 8.3766 ± 0.0008 Å
• b: 6.2427 ± 0.0006 Å
• c: 17.4768 ± 0.0017 Å
• α: 90°
• β: 102.314 ± 0.006°
• γ: 90°
• Cell volume: 892.88 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No