Information card for entry 2020089

Structure parameters

• Chemical name: 2,4-Diamino-6-methyl-1,3,5-triazine‒<i>N</i>,<i>N</i>-dimethylacetamide (1/1)
• Formula: C8 H16 N6 O
• Calculated formula: C8 H16 N6 O
• SMILES: n1c(N)nc(N)nc1C.CC(=O)N(C)C
• Title of publication: Cocrystals of 2,6-dichloroaniline and 2,6-dichlorophenol plus three new pseudopolymorphs of their coformers
• Authors of publication: Gerhardt, Valeska; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• a: 23.198 ± 0.003 Å
• b: 26.327 ± 0.003 Å
• c: 7.288 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4451 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes