Information card for entry 2222906

Structure parameters

• Chemical name: Methyl 2-(4,6-dichloro-1,3,5-triazin-2-ylamino)acetate
• Formula: C6 H6 Cl2 N4 O2
• Calculated formula: C6 H6 Cl2 N4 O2
• SMILES: COC(=O)CNc1nc(Cl)nc(n1)Cl
• Title of publication: Methyl 2-(4,6-dichloro-1,3,5-triazin-2-ylamino)acetate
• Authors of publication: Vilela, Sérgio M. F.; Almeida Paz, Filipe A.; Tomé, João P. C.; de Zea Bermudez, Verónica; Cavaleiro, José A. S.; Rocha, João
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1985 - o1986
• a: 7.3543 ± 0.0004 Å
• b: 9.7523 ± 0.0005 Å
• c: 13.4133 ± 0.0007 Å
• α: 97.714 ± 0.003°
• β: 92.714 ± 0.003°
• γ: 90.225 ± 0.003°
• Cell volume: 952.19 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes