Information card for entry 4516533

Structure parameters

• Chemical name: 18-crown-6: benzene sulfonamide 1:1 cocrystal
• Formula: C18 H31 N O8 S
• Calculated formula: C18 H31 N O8 S
• SMILES: S(=O)(=O)(c1ccccc1)N.O1CCOCCOCCOCCOCCOCC1
• Title of publication: Supramolecular Recognition and Energy Frameworks in Host‒Guest Complexes of 18-Crown-6 and Sulfonamides
• Authors of publication: Shi, Ming W.; Thomas, Sajesh P.; Koutsantonis, George A.; Spackman, Mark A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5892
• a: 8.3069 ± 0.0005 Å
• b: 16.5244 ± 0.0008 Å
• c: 15.5695 ± 0.0007 Å
• α: 90°
• β: 95.397 ± 0.005°
• γ: 90°
• Cell volume: 2127.7 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1167
• 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