Information card for entry 2200043

Structure parameters

• Chemical name: 2-Amino-4,6-bis(4-chlorophenylthio)pyrimidine
• Formula: C32 H22 Cl4 N6 S4
• Calculated formula: C32 H22 Cl4 N6 S4
• SMILES: n1c(N)nc(cc1Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
• Title of publication: 2-Amino-4,6-bis(4-chlorophenylthio)pyrimidine
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o11 - o12
• a: 28.4777 ± 0.0013 Å
• b: 8.602 ± 0.0003 Å
• c: 14.2055 ± 0.0005 Å
• α: 90°
• β: 102.562 ± 0.0013°
• γ: 90°
• Cell volume: 3396.5 ± 0.2 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: 0.119
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes