Information card for entry 2016557

Structure parameters

• Chemical name: 1-(anilinomethyl)-5-phenyl-1,3,5-triazinane-2-thione
• Formula: C16 H18 N4 S
• Calculated formula: C16 H18 N4 S
• SMILES: S=C1NCN(c2ccccc2)CN1CNc1ccccc1
• Title of publication: Hydrogen-bonded chains of rings in 1-(4-chloroanilinomethyl)-5-(4-chlorophenyl)-1,3,5-triazinane-2-thione and hydrogen-bonded sheets in 1-anilinomethyl-5-phenyl-1,3,5-triazinane-2-thione
• Authors of publication: Zhang, Zhenfeng; Xian, Dong; Li, Jianping; Zhang, Guisheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o191 - o194
• a: 5.8564 ± 0.0008 Å
• b: 15.486 ± 0.002 Å
• c: 17.285 ± 0.002 Å
• α: 90°
• β: 92.66 ± 0.002°
• γ: 90°
• Cell volume: 1565.9 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes