Information card for entry 2103742

Structure parameters

• Common name: OON (methoxy cyanurate)
• Chemical name: 4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: O=c1nc(OC)nc(OC)n1C
• Title of publication: Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates
• Authors of publication: Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 791 - 799
• a: 13.48 ± 0.002 Å
• b: 14.172 ± 0.002 Å
• c: 8.433 ± 0.001 Å
• α: 90°
• β: 92.07 ± 0.02°
• γ: 90°
• Cell volume: 1610 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No