Information card for entry 2200072

Structure parameters

• Chemical name: 2-Amino-4,6-bis(phenylthio)pyrimidine
• Formula: C16 H13 N3 S2
• Calculated formula: C16 H13 N3 S2
• SMILES: n1c(N)nc(cc1Sc1ccccc1)Sc1ccccc1
• Title of publication: 2-Amino-4,6-bis(phenylthio)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: o26 - o27
• a: 8.7937 ± 0.0018 Å
• b: 8.3091 ± 0.0017 Å
• c: 21.148 ± 0.004 Å
• α: 90°
• β: 95.73 ± 0.03°
• γ: 90°
• Cell volume: 1537.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes