Information card for entry 2237295

Structure parameters

• Common name: 2,4-diaminopyrimidine acetone monosolvate
• Chemical name: Pyrimidine-2,4-diamine acetone monosolvate
• Formula: C7 H12 N4 O
• Calculated formula: C7 H12 N4 O
• SMILES: n1c(N)nc(N)cc1.O=C(C)C
• Title of publication: Pyrimidine-2,4-diamine acetone monosolvate
• Authors of publication: Draguta, Sergiu; Sandhu, Bhupinder; Khrustalev, Victor N.; Fonari, Marina S.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o251
• a: 8.1594 ± 0.0015 Å
• b: 12.728 ± 0.002 Å
• c: 8.7663 ± 0.0016 Å
• α: 90°
• β: 99.395 ± 0.003°
• γ: 90°
• Cell volume: 898.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes