Information card for entry 4512005

Structure parameters

• Formula: C10 H12 N2 O3 S
• Calculated formula: C10 H12 N2 O3 S
• SMILES: O=C1c2c(NS(=O)(=O)N1C(C)C)cccc2
• 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: 6.9435 ± 0.0008 Å
• b: 7.5192 ± 0.0007 Å
• c: 11.5084 ± 0.0014 Å
• α: 86.793 ± 0.009°
• β: 80.123 ± 0.01°
• γ: 70.172 ± 0.009°
• Cell volume: 556.85 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No