Information card for entry 4516534

Structure parameters

• Formula: C12 H19 N O5 S
• Calculated formula: C12 H19 N O5 S
• 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: 9.5021 ± 0.0003 Å
• b: 14.5233 ± 0.0005 Å
• c: 9.8682 ± 0.0003 Å
• α: 90°
• β: 94.627 ± 0.003°
• γ: 90°
• Cell volume: 1357.39 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No