Information card for entry 4515081

Structure parameters

• Formula: C14 H16 Cl N5 O8
• Calculated formula: C14 H16 Cl N5 O8
• SMILES: Cl(=O)(=O)(=O)[O-].c1(c[nH+]ccc1)c1c(c([O-])n(c(=O)c1C#N)CC[NH3+])C#N.O.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: 6.6018 ± 0.0003 Å
• b: 9.9118 ± 0.0004 Å
• c: 13.6939 ± 0.0007 Å
• α: 91.381 ± 0.003°
• β: 101.462 ± 0.002°
• γ: 93.177 ± 0.002°
• Cell volume: 876.29 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No