Information card for entry 7244174

Structure parameters

• Chemical name: 5-acetyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile
• Formula: C13 H9 N3 O3 S
• Calculated formula: C13 H9 N3 O3 S
• SMILES: s1c(Nc2ccccc2N(=O)=O)c(cc1C(=O)C)C#N
• Title of publication: Portrayal of the Color Polymorphism in the 5-Acetyl-derivative of ROY
• Authors of publication: Nogueira, Bernardo Albuquerque; Carvalho, Maria; Paixão, José António; Eusébio, M. Ermelinda S.; Lopes, Susana M. M.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 25.451 ± 0.003 Å
• b: 14.4966 ± 0.0014 Å
• c: 7.1113 ± 0.0007 Å
• α: 90°
• β: 95.795 ± 0.006°
• γ: 90°
• Cell volume: 2610.3 ± 0.5 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: 0.0977
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No