Information card for entry 2242942

Structure parameters

• Chemical name: (<i>Z</i>)-6-[(2-Hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one
• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• SMILES: Oc1c(N/C=C2/C=C(C=CC2=O)C)cc(N(=O)=O)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one
• Authors of publication: Kansiz, Sevgi; Dege, Necmi; Aydin, Alev Sema; Ağar, Erbil; Matushko, Igor P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 812 - 815
• a: 6.0052 ± 0.0004 Å
• b: 7.8206 ± 0.0005 Å
• c: 26.2985 ± 0.0019 Å
• α: 90°
• β: 90.303 ± 0.005°
• γ: 90°
• Cell volume: 1235.07 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes