Information card for entry 1561073

Structure parameters

• Formula: C10 H10 N2 O4 S
• Calculated formula: C10 H10 N2 O4 S
• SMILES: s1c([nH+]c2c1cccc2)N.O=C(O)CC(=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: 8.4826 ± 0.0008 Å
• b: 11.7551 ± 0.0009 Å
• c: 13.0494 ± 0.0014 Å
• α: 66.221 ± 0.009°
• β: 79.094 ± 0.009°
• γ: 71.888 ± 0.008°
• Cell volume: 1128.7 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• 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