Information card for entry 4515083

Structure parameters

• Formula: C14 H12 Br N5 O2
• Calculated formula: C14 H12 Br N5 O2
• SMILES: [Br-].[O-]c1n(CC[NH3+])c(=O)c(c(c2c[nH+]ccc2)c1C#N)C#N
• 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: 7.2927 ± 0.0007 Å
• b: 9.1776 ± 0.001 Å
• c: 11.1631 ± 0.0011 Å
• α: 77.182 ± 0.006°
• β: 88.271 ± 0.007°
• γ: 82.163 ± 0.007°
• Cell volume: 721.72 ± 0.13 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: 0.0795
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No