Information card for entry 2231709

Structure parameters

• Chemical name: 1,3-benzothiazole‒oxalic acid (2/1)
• Formula: C16 H12 N2 O4 S2
• Calculated formula: C16 H12 N2 O4 S2
• SMILES: c1ccc2c(c1)scn2.c1ccc2c(c1)scn2.OC(=O)C(=O)O
• Title of publication: 1,3-Benzothiazole‒oxalic acid (2/1)
• Authors of publication: Abdalsalam, Ashraf Ahmad Ali; Al-Dajani, Mohammad T.M.; Mohamed, Nornisah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2342
• a: 4.0231 ± 0.0003 Å
• b: 26.039 ± 0.002 Å
• c: 8.5605 ± 0.0006 Å
• α: 90°
• β: 116.064 ± 0.003°
• γ: 90°
• Cell volume: 805.58 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes