Information card for entry 2016556

Structure parameters

• Chemical name: 5-(4-chlorophenyl)-1-[(4-chlorophenylanilino)methyl]-1,3,5-triazinane-2-thione
• Formula: C32 H32 Cl4 N8 S2
• Calculated formula: C32 H32 Cl4 N8 S2
• SMILES: S=C1NCN(c2ccc(Cl)cc2)CN1CNc1ccc(Cl)cc1
• 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: 5.9271 ± 0.0017 Å
• b: 16.398 ± 0.005 Å
• c: 17.864 ± 0.005 Å
• α: 90°
• β: 98.468 ± 0.004°
• γ: 90°
• Cell volume: 1717.3 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes