Information card for entry 1561072

Structure parameters

• Formula: C9 H8 N2 O2 S
• Calculated formula: C9 H8 N2 O2 S
• 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: 16.243 ± 0.002 Å
• b: 5.0734 ± 0.0005 Å
• c: 11.6777 ± 0.0015 Å
• α: 90°
• β: 105.303 ± 0.014°
• γ: 90°
• Cell volume: 928.2 ± 0.2 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: 0.067
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No