Information card for entry 7219276

Structure parameters

• Formula: C41.71 H54.84 N6 O25.15 S4
• Calculated formula: C41.704 H54.846 N6 O25.148 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: 12.5233 ± 0.0003 Å
• b: 12.7554 ± 0.0004 Å
• c: 17.6293 ± 0.0005 Å
• α: 77.734 ± 0.002°
• β: 75.621 ± 0.002°
• γ: 66.431 ± 0.003°
• Cell volume: 2479.93 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0448
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No