Information card for entry 2239154

Structure parameters

• Common name: 4-Nitrobenzoic acid‒sulfathiazole (1/1)
• Chemical name: 4-Amino-<i>N</i>-(1,3-thiazol-2-yl)benzenesulfonamide‒4-nitrobenzoic acid (1/1)
• Formula: C16 H14 N4 O6 S2
• Calculated formula: C16 H14 N4 O6 S2
• SMILES: S1C(NC=C1)=NS(=O)(=O)c1ccc(N)cc1.O=C(O)c1ccc(N(=O)=O)cc1
• Title of publication: 4-Nitrobenzoic acid‒sulfathiazole (1/1)
• Authors of publication: Oruganti, Madhavi; Trivedi, Darshak R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o85 - o86
• a: 6.6309 ± 0.0002 Å
• b: 15.0142 ± 0.0006 Å
• c: 17.7082 ± 0.0007 Å
• α: 90°
• β: 94.551 ± 0.001°
• γ: 90°
• Cell volume: 1757.43 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes