Information card for entry 7102761

Structure parameters

• Formula: C29 H34 N4 O7 S4
• Calculated formula: C29 H34 N4 O7 S4
• SMILES: S(=O)(=O)(Nc1ccccc1NC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1.S(=O)(C)C.S(=O)(C)C
• 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: 12.5841 ± 0.0006 Å
• b: 15.6088 ± 0.0004 Å
• c: 16.5762 ± 0.0007 Å
• α: 90°
• β: 99.885 ± 0.002°
• γ: 90°
• Cell volume: 3207.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No