Information card for entry 4512006

Structure parameters

• Formula: C10 H12 N2 O3 S
• Calculated formula: C10 H12 N2 O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2c(N1)cccc2)C(C)C
• Title of publication: Bentazon: Effect of Additives on the Crystallization of Pure and Mixed Polymorphic Forms of a Commercial Herbicide
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Chelazzi, Laura; Nanna, Saverio; Rubini, Katia; Curzi, Marco; Giaffreda, Stefano L.; Saxell, Heidi E.; Bratz, Matthias; Chiodo, Tiziana
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5729
• a: 8.773 ± 0.003 Å
• b: 9.582 ± 0.002 Å
• c: 13.599 ± 0.003 Å
• α: 90°
• β: 97.269 ± 0.019°
• γ: 90°
• Cell volume: 1134 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.258
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No