Information card for entry 1543175

Structure parameters

• Chemical name: 3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C16 H12 N4 O S
• Calculated formula: C16 H12 N4 O S
• SMILES: s1c(nn2c1nnc2COc1ccccc1)c1ccccc1
• Title of publication: 3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160626
• a: 5.985 ± 0.0003 Å
• b: 21.0709 ± 0.001 Å
• c: 11.5617 ± 0.0005 Å
• α: 90°
• β: 100.423 ± 0.002°
• γ: 90°
• Cell volume: 1433.98 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes