Information card for entry 4516531

Structure parameters

• Chemical name: methanesulfonamide: 18-crown-6
• Formula: C14 H34 N2 O10 S2
• Calculated formula: C14 H34 N2 O10 S2
• SMILES: C1OCCOCCOCCOCCOCCOC1.O=S(=O)(C)N.CS(=O)(=O)N
• 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: 9.06021 ± 0.00018 Å
• b: 11.41494 ± 0.00018 Å
• c: 10.5969 ± 0.0002 Å
• α: 90°
• β: 100.271 ± 0.0018°
• γ: 90°
• Cell volume: 1078.39 ± 0.03 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: 0.0297
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No