Information card for entry 7242800

Structure parameters

• Formula: C11 H18 F3 N5 O2 S
• Calculated formula: C11 H18 F3 N5 O2 S
• SMILES: S(c1[nH+]c(nc(n1)NCC)NC(C)C)C.[O-]C(=O)C(F)(F)F
• Title of publication: Driving a sustainable application of s-triazine ametryn and atrazine herbicides through multicomponent crystals with improved solubility
• Authors of publication: da Silva, Amandha Kaiser; Diniz, Luan F.; Tenorio, Juan C.; Nazário, Carlos E. D.; Ribeiro, Caue; Carvalho Jr, Paulo S.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 4252 - 4263
• a: 8.2238 ± 0.0003 Å
• b: 10.1689 ± 0.0003 Å
• c: 19.8066 ± 0.0005 Å
• α: 90°
• β: 99.017 ± 0.003°
• γ: 90°
• Cell volume: 1635.9 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No