Information card for entry 2213399

Structure parameters

• Chemical name: N-benzylidene-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• Formula: C16 H13 N3 O S
• Calculated formula: C16 H13 N3 O S
• SMILES: s1c(nnc1c1ccc(OC)cc1)/N=C/c1ccccc1
• Title of publication: <i>N</i>-Benzylidene-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Wan, Rong; Ni, Jue-Ping; Han, Feng; Zhang, Jin-Jun; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2363 - o2364
• a: 7.4253 ± 0.0007 Å
• b: 11.5124 ± 0.0011 Å
• c: 33.0405 ± 0.0019 Å
• α: 90°
• β: 93.1 ± 0.03°
• γ: 90°
• Cell volume: 2820.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.132
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes