Information card for entry 7160163

Structure parameters

• Chemical name: 2,2'-Dinitrodiphenyl sulfide
• Formula: C12 H8 N2 O4 S
• Calculated formula: C12 H8 N2 O4 S
• Title of publication: Redox Condensation of o-Halonitrobenzenes, Sulfur and Isothiocyanates: Access to 2-Aminobenzothiazoles
• Authors of publication: Nguyen, Le Anh; Mac, Hung Dinh; Retailleau, Pascal; Nguyen, Thanh Binh
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 7.85 ± 0.003 Å
• b: 7.904 ± 0.0016 Å
• c: 19.553 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.2 ± 0.6 ų
• Cell temperature: 293 ± 20 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No