Information card for entry 2016384

Structure parameters

• Chemical name: 4,7-bis(4-chlorophenyl)-2-(ethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazine
• Formula: C19 H14 Cl2 N4 S
• Calculated formula: C19 H14 Cl2 N4 S
• SMILES: Clc1ccc(c2nc(SCC)nc3n2nc(c3)c2ccc(Cl)cc2)cc1
• Title of publication: Three 4,7-diaryl-2-ethylsulfanylpyrazolo[1,5-<i>a</i>][1,3,5]triazines
• Authors of publication: Insuasty, Henry; Mier, Paola; Suarez, Gina; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o27 - o30
• a: 7.7117 ± 0.0004 Å
• b: 8.3261 ± 0.001 Å
• c: 27.678 ± 0.003 Å
• α: 90°
• β: 94.978 ± 0.005°
• γ: 90°
• Cell volume: 1770.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes