Information card for entry 7060372

Structure parameters

• Formula: C20 H22 N2 O7 S
• Calculated formula: C20 H22 N2 O7 S
• SMILES: S(=O)(=O)([O-])c1c2c(nccc2)c(O)cc1.O.O.O.[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: 16.8841 ± 0.0006 Å
• b: 13.127 ± 0.0004 Å
• c: 18.262 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4047.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2883
• Weighted residual factors for all reflections included in the refinement: 0.3522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No