Information card for entry 2103639

Structure parameters

• Common name: 9b
• Chemical name: 4,6-Dimethoxy-3-methyl-1,3,5-triazine-2(3H)-thion
• Formula: C6 H9 N3 O2 S
• Calculated formula: C6 H9 N3 O2 S
• SMILES: S=c1nc(OC)nc(OC)n1C
• Title of publication: Topochemically controlled solid-state methyl rearrangement in thiocyanurates
• Authors of publication: Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 428 - 434
• a: 7.657 ± 0.003 Å
• b: 14.361 ± 0.007 Å
• c: 8.433 ± 0.004 Å
• α: 90°
• β: 110.99 ± 0.03°
• γ: 90°
• Cell volume: 865.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes