Information card for entry 7113160

Structure parameters

• Formula: C57 H94 N6 O6 S2
• Calculated formula: C57 H92 N6 O6 S2
• Title of publication: Anion binding vs. sulfonamide deprotonation in functionalised ureas
• Authors of publication: Caltagirone, Claudia; Bates, Gareth W.; Gale, Philip A.; Light, Mark E.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 61 - 63
• a: 17.9274 ± 0.0003 Å
• b: 14.1111 ± 0.0003 Å
• c: 24.2589 ± 0.0004 Å
• α: 90°
• β: 106.918 ± 0.001°
• γ: 90°
• Cell volume: 5871.31 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.103
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102764
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No