Information card for entry 7219275

Structure parameters

• Formula: C40 H43.63 N6 O21.18 S4
• Calculated formula: C40 H43.65 N6 O21.175 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: 10.6026 ± 0.0009 Å
• b: 14.4115 ± 0.0009 Å
• c: 15.2947 ± 0.0015 Å
• α: 72.165 ± 0.007°
• β: 85.457 ± 0.007°
• γ: 86.934 ± 0.006°
• Cell volume: 2216.7 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No