Information card for entry 7246132

Structure parameters

• Formula: C11 H18 N6 O4
• Calculated formula: C11 H18 N6 O4
• SMILES: O(c1nc(ccc1)c1nc(nc(n1)N)N)CCOC.O.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: 22.3831 ± 0.0005 Å
• b: 6.8419 ± 0.0002 Å
• c: 20.4027 ± 0.0005 Å
• α: 90°
• β: 115.981 ± 0.0014°
• γ: 90°
• Cell volume: 2808.77 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No