Information card for entry 2020651

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-Methyl-<i>N</i>'-(3-nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazide
• Formula: C14 H13 N3 O3 S
• Calculated formula: C14 H13 N3 O3 S
• SMILES: c1(cc(ccc1)N(=O)=O)/C=N/N(C)C(=O)Cc1cccs1
• Title of publication: Different weak interactions in the crystals of three isomeric (<i>E</i>)-<i>N</i>-methyl-<i>N</i>'-(nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazides
• Authors of publication: Cardoso, Laura N. F.; Noguiera, Thais C. M.; Kaiser, Carlos R.; Wardell, James L.; de Souza, Marcus V. N.; Lancaster, Shaun T.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1677 - 1682
• a: 5.6629 ± 0.0004 Å
• b: 15.6864 ± 0.0011 Å
• c: 15.2842 ± 0.0011 Å
• α: 90°
• β: 93.38 ± 0.0018°
• γ: 90°
• Cell volume: 1355.34 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes