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Information card for entry 7246127
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Coordinates | 7246127.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6-(4,6-diamino-1,3,5-triazin-2-yl)pyridin-2(1H)-one methanol solvate |
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Formula | C9 H12 N6 O2 |
Calculated formula | C9 H12 N6 O2 |
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 Å3 |
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 |
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