Information card for entry 7246129

Structure parameters

• Formula: C11 H16 N6 O3
• Calculated formula: C11 H16 N6 O3
• SMILES: O(c1ncc(cc1)c1nc(nc(n1)N)N)CCOC.O
• 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: 8.0907 ± 0.0005 Å
• b: 8.6941 ± 0.0005 Å
• c: 10.2522 ± 0.0007 Å
• α: 72.622 ± 0.003°
• β: 88.326 ± 0.003°
• γ: 68.746 ± 0.003°
• Cell volume: 638.89 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No