Information card for entry 7246127

Structure parameters

• Chemical name: 6-(4,6-diamino-1,3,5-triazin-2-yl)pyridin-2(1H)-one methanol solvate
• Formula: C9 H12 N6 O2
• Calculated formula: C9 H12 N6 O2
• SMILES: O=c1[nH]c(ccc1)c1nc(nc(n1)N)N.OC
• Title of publication: Missing puzzle in crystal engineering: 2-pyridone and [1,3,5]-triazine-2,4-diamine, the two most common cyclic hydrogen bonding sticky sites, in a single core
• Authors of publication: Abidi, Adela; Fortin, Emmanuelle; Larocque, Kariane; Essalhi, Mohamed; Dissem, Nour; Chartrand, Daniel; Maris, Thierry; Duong, Adam
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1018 - 1028
• a: 8.1197 ± 0.0006 Å
• b: 8.363 ± 0.0006 Å
• c: 8.3902 ± 0.0005 Å
• α: 94.326 ± 0.005°
• β: 99.044 ± 0.005°
• γ: 110.439 ± 0.005°
• Cell volume: 521.98 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0555
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No