Information card for entry 2243730

Structure parameters

• Chemical name: 2-Methyl-3-nitro-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
• Formula: C12 H9 N3 O4 S
• Calculated formula: C12 H9 N3 O4 S
• SMILES: s1c(/C=N/c2cccc(N(=O)=O)c2C)ccc1N(=O)=O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
• Authors of publication: Kansiz, Sevgi; Dege, Necmi; Ozturk, Seyhan; Akdemir, Nesuhi; Tarcan, Erdoğan; Arslanhan, Ali; Saif, Eiad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 138 - 141
• a: 7.1335 ± 0.0004 Å
• b: 11.7297 ± 0.0006 Å
• c: 15.4593 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1293.54 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes