Information card for entry 2015751

Structure parameters

• Chemical name: Diisopropylammonium 2-[(2,4-dinitrophenyl)sulfanylaminocarbonyl]benzoate
• Formula: C20 H24 N4 O7 S
• Calculated formula: C20 H24 N4 O7 S
• SMILES: S(NC(=O)c1c(C(=O)[O-])cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1.[NH2+](C(C)C)C(C)C
• Title of publication: Diisopropylammonium 2-[(2,4-dinitrophenyl)sulfanylaminocarbonyl]benzoate
• Authors of publication: Brito, Iván; Vargas, Danitza; Reyes, Andrea; Cárdenas, Alejandro; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o48 - o50
• a: 9.435 ± 0.001 Å
• b: 18.098 ± 0.008 Å
• c: 13.612 ± 0.002 Å
• α: 90°
• β: 102.485 ± 0.009°
• γ: 90°
• Cell volume: 2269.3 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes