Information card for entry 7225541

Structure parameters

• Formula: C17 H18 Cd N8 O8
• Calculated formula: C17 H18 Cd N8 O8
• Title of publication: Two mixed-ligand cadmium(ii) compounds bearing 5-nitrosopyrimidine and N-donor aromatic blocks: self-assembly generation, structural and topological features, DFT studies, and Hirshfeld surface analysis
• Authors of publication: Banik, Rupak; Roy, Subhadip; Kirillov, Alexander M.; Bauza, Antonio; Frontera, Antonio; Rodríguez-Diéguez, Antonio; Salas, Juan M.; Maniukiewicz, Waldemar; Das, Saroj Kr.; Das, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5647
• a: 10.529 ± 0.0004 Å
• b: 11.3431 ± 0.0004 Å
• c: 18.5469 ± 0.0008 Å
• α: 90°
• β: 101.742 ± 0.002°
• γ: 90°
• Cell volume: 2168.73 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No