Information card for entry 2236810

Structure parameters

• Chemical name: 6-Methyl-1,3,5-triazine-2,4-diamine butane-1,4-diol monosolvate
• Formula: C8 H17 N5 O2
• Calculated formula: C8 H17 N5 O2
• SMILES: c1(nc(C)nc(n1)N)N.C(CCCO)O
• Title of publication: 6-Methyl-1,3,5-triazine-2,4-diamine butane-1,4-diol monosolvate
• Authors of publication: Bhardwaj, Rajni M.; Oswald, Iain; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3377
• a: 5.8755 ± 0.0003 Å
• b: 9.0515 ± 0.0005 Å
• c: 10.7607 ± 0.0005 Å
• α: 87.911 ± 0.003°
• β: 74.346 ± 0.003°
• γ: 83.55 ± 0.003°
• Cell volume: 547.55 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes