Information card for entry 7060373

Structure parameters

• Formula: C43 H60 N4 O20 S2
• Calculated formula: C43 H60 N4 O20 S2
• 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: 13.9044 ± 0.001 Å
• b: 14.377 ± 0.0012 Å
• c: 23.532 ± 0.002 Å
• α: 90°
• β: 91.946 ± 0.003°
• γ: 90°
• Cell volume: 4701.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0535
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No