Information card for entry 7234677

Structure parameters

• Formula: C39 H63 N15 O12 S3
• Calculated formula: C39 H63 N15 O12 S3
• Title of publication: High water soluble agrichemicals by engineered organic salts for reducing adverse environmental impacts
• Authors of publication: de Sousa Carvalho, Jr., Paulo de Sousa; Guimarães, Gelton Geraldo Fernandes; Diniz, Luan Farinelli; Ellena, Javier A.; Ribeiro, Caue
• Journal of publication: Green Chemistry
• Year of publication: 2019
• a: 13.495 ± 0.003 Å
• b: 16.262 ± 0.003 Å
• c: 23.781 ± 0.005 Å
• α: 90°
• β: 99.226 ± 0.004°
• γ: 90°
• Cell volume: 5151.4 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0671
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No