Information card for entry 8106321

Structure parameters

• Formula: C16 H12 N4 S
• Calculated formula: C16 H12 N4 S
• Title of publication: Crystal structure of 3,6-diphenyl-7H-[1,2,4]-triazolo[3,4-b][1,3,4]thiadiazine, C16H12N4S
• Authors of publication: Ding, Qichun; Dai, Shudong; Zhang, Li-Xue
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 849 - 851
• a: 22.151 ± 0.004 Å
• b: 12.484 ± 0.002 Å
• c: 10.2018 ± 0.0019 Å
• α: 90°
• β: 101.073 ± 0.006°
• γ: 90°
• Cell volume: 2768.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0897
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No