Information card for entry 1561075

Structure parameters

• Formula: C24 H32 N4 O5 S2
• Calculated formula: C24 H32 N4 O5 S2
• SMILES: c1([nH+]c2c(s1)cccc2)N.O=C([O-])CCCCCCCCC(=O)[O-].O.c1([nH+]c2c(s1)cccc2)N
• 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: 17.5177 ± 0.001 Å
• b: 12.7308 ± 0.0006 Å
• c: 12.3649 ± 0.0007 Å
• α: 90°
• β: 106.203 ± 0.006°
• γ: 90°
• Cell volume: 2648 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No