Information card for entry 1561071

Structure parameters

• Formula: C12 H10 N2 O3 S
• Calculated formula: C12 H10 N2 O3 S
• SMILES: s1c([nH+]c2c1cccc2)N.o1c(ccc1)C(=O)[O-]
• Title of publication: Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals
• Authors of publication: Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 263
• Pages of publication: 231 - 238
• a: 9.8055 ± 0.0005 Å
• b: 10.7184 ± 0.0006 Å
• c: 12.0255 ± 0.0006 Å
• α: 90°
• β: 108.683 ± 0.005°
• γ: 90°
• Cell volume: 1197.27 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0497
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No