Information card for entry 2228775

Structure parameters

• Chemical name: 2-Methyl-5-[(3-methyl-4-nitrobenzyl)sulfanyl]-1,3,4-thiadiazole
• Formula: C11 H11 N3 O2 S2
• Calculated formula: C11 H11 N3 O2 S2
• Title of publication: 2-Methyl-5-[(3-methyl-4-nitrobenzyl)sulfanyl]-1,3,4-thiadiazole
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o205 - o206
• a: 13.821 ± 0.0014 Å
• b: 4.572 ± 0.0005 Å
• c: 19.7929 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1250.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes