Information card for entry 2014404

Structure parameters

• Chemical name: 4,5,6-Triamino-2-(methylsulfanyl)pyrimidine
• Formula: C5 H9 N5 S
• Calculated formula: C5 H9 N5 S
• SMILES: S(c1nc(N)c(N)c(n1)N)C
• Title of publication: 4,5,6-Triamino-2-(methylsulfanyl)pyrimidine: π-stacked hydrogen-bonded sheets of <i>R</i>~2~^2^(8), <i>R</i>~2~^2^(10) and <i>R</i>~6~^6^(32) rings
• Authors of publication: Cobo, Justo; Sánchez Rodrigo, Adolfo; Nogueras Montiel, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o142 - o144
• a: 7.7824 ± 0.0002 Å
• b: 8.9623 ± 0.0003 Å
• c: 10.5078 ± 0.0004 Å
• α: 90°
• β: 95.261 ± 0.002°
• γ: 90°
• Cell volume: 729.81 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes