Information card for entry 1547209

Structure parameters

• Formula: C16 H15 N3 O S
• Calculated formula: C16 H15 N3 O S
• SMILES: C1(=S)NC(c2ccccc2)(C(=NN1)c1ccccc1)OC
• Title of publication: Synthesis, solvatochromism and crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H -1,2,4-triazine-3-thione
• Authors of publication: Behrooz Rezaei; Mehrnoosh Fazlollahi
• Journal of publication: Chemistry Central Journal
• Year of publication: 2013
• Journal volume: 7
• Pages of publication: 130
• a: 9.699 ± 0.001 Å
• b: 8.5 ± 0.001 Å
• c: 18.044 ± 0.002 Å
• α: 90°
• β: 101.29 ± 0.007°
• γ: 90°
• Cell volume: 1458.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No