Information card for entry 2222276

Structure parameters

• Chemical name: (<i>E</i>)-5-Phenyl-<i>N</i>-(2-thienylmethylene)-1,3,4-thiadiazole-2-amine
• Formula: C13 H9 N3 S2
• Calculated formula: C13 H9 N3 S2
• SMILES: c1ccccc1c1nnc(/N=C/c2cccs2)s1
• Title of publication: (<i>E</i>)-5-Phenyl-<i>N</i>-(2-thienylmethylene)-1,3,4-thiadiazole-2-amine
• Authors of publication: Demirtaş, Güneş; Dege, Necmi; Şekerci, Memet; Servi, Süleyman; Dinçer, Muharrem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1668
• a: 6.2238 ± 0.0003 Å
• b: 7.7393 ± 0.0003 Å
• c: 25.6959 ± 0.0013 Å
• α: 90°
• β: 94.701 ± 0.004°
• γ: 90°
• Cell volume: 1233.55 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes