Information card for entry 4515082

Structure parameters

• Formula: C14 H14 Cl N5 O3
• Calculated formula: C14 H14 Cl N5 O3
• SMILES: [Cl-].c1([O-])c(c(c(c(=O)n1CC[NH3+])C#N)c1c[nH+]ccc1)C#N.O
• Title of publication: Structures, Photoresponse Properties, and Biological Activity of Dicyano-Substituted 4-Aryl-2-pyridone Derivatives.
• Authors of publication: Mandal, Tripti; Pathak, Sudipta; Dey, Arka; Islam, Md Maidul; Seth, Saikat Kumar; Masum, Abdulla Al; Ortega-Castro, Joaquín; Ray, Partha Pratim; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 7200 - 7212
• a: 7.8612 ± 0.0004 Å
• b: 8.4861 ± 0.0004 Å
• c: 23.2316 ± 0.0012 Å
• α: 90°
• β: 98.556 ± 0.003°
• γ: 90°
• Cell volume: 1532.55 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No