Information card for entry 4500671

Structure parameters

• Formula: C16 H14 Cl N3 O4 S
• Calculated formula: C16 H14 Cl N3 O4 S
• SMILES: S(=O)(=O)(N)c1c(Cl)cccc1.O=n1ccc(c2ccn(=O)cc2)cc1
• 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: 7.8871 ± 0.0005 Å
• b: 7.8871 ± 0.0005 Å
• c: 51.1 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3178.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No