Information card for entry 7060371

Structure parameters

• Formula: C18 H15 Cl0 N O6 S
• Calculated formula: C18 H15 N O6 S
• SMILES: S(=O)(=O)([O-])c1cc(C(=O)O)c(O)cc1.[nH+]1ccc(c2ccccc2)cc1
• Title of publication: Validation of the supramolecular synthon preference through DFT and physicochemical property investigations of pyridyl salts of organo-sulfonates
• Authors of publication: Ganie, Arshid A.; Ismail, Thufail M.; Sajith, P. K.; Dar, Aijaz A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4780 - 4790
• a: 11.2663 ± 0.0005 Å
• b: 12.7935 ± 0.0005 Å
• c: 11.303 ± 0.0005 Å
• α: 90°
• β: 98.129 ± 0.004°
• γ: 90°
• Cell volume: 1612.79 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No