Information card for entry 2010031

Structure parameters

• Chemical name: 2-chloro-4-methoxy-6-methyl-1,3,5-triazine
• Formula: C5 H6 Cl N3 O
• Calculated formula: C5 H6 Cl N3 O
• SMILES: c1(Cl)nc(nc(n1)OC)C
• Title of publication: 2-Chloro-4-methoxy-6-methyl-1,3,5-triazine
• Authors of publication: Blake, Alexander J.; McNab, Hamish; Sloan, John P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1497 - 1498
• a: 7.6358 ± 0.0012 Å
• b: 6.5671 ± 0.0015 Å
• c: 13.746 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 689.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No