Information card for entry 4500670

Structure parameters

• Formula: C22 H20 Br2 N4 O6 S2
• Calculated formula: C22 H20 Br2 N4 O6 S2
• SMILES: c1cc(c2ccn(=O)cc2)ccn1=O.Brc1c(cccc1)S(=O)(=O)N.c1(ccccc1Br)S(=O)(=O)N
• Title of publication: Sulfonamide−Pyridine-N-oxide Cocrystals
• Authors of publication: Goud, N. Rajesh; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1930
• a: 8.181 ± 0.003 Å
• b: 8.421 ± 0.003 Å
• c: 10.25 ± 0.004 Å
• α: 98.774 ± 0.006°
• β: 95.521 ± 0.006°
• γ: 114.52 ± 0.006°
• Cell volume: 624.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No