Information card for entry 7219278

Structure parameters

• Formula: C43 H59 N6 O27 S4
• Calculated formula: C43 H59 N6 O27 S4
• Title of publication: Solvent control in the formation of supramolecular host–guest complexes of isoniazid with p-sulfonatocalix[4]arene
• Authors of publication: Danylyuk, Oksana; Butkiewicz, Helena; Coleman, Anthony W.; Suwinska, Kinga
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1745
• a: 20.2344 ± 0.0004 Å
• b: 15.2501 ± 0.0003 Å
• c: 17.8339 ± 0.0003 Å
• α: 90°
• β: 107.069 ± 0.002°
• γ: 90°
• Cell volume: 5260.72 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No