Information card for entry 7246128

Structure parameters

• Formula: C8 H9 I N6 O
• Calculated formula: C8 H9 I N6 O
• SMILES: [I-].O=c1[nH]ccc(c1)c1[nH+]c(nc(n1)N)N
• 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: 7.8788 ± 0.0003 Å
• b: 8.8064 ± 0.0003 Å
• c: 8.8494 ± 0.0003 Å
• α: 115.81 ± 0.001°
• β: 99.266 ± 0.002°
• γ: 97.192 ± 0.002°
• Cell volume: 532.2 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No