Information card for entry 7113159

Structure parameters

• Formula: C42 H58 N4 O5 S
• Calculated formula: C42 H58 N4 O5 S
• SMILES: S(=O)(=O)(Nc1c(NC(=O)Nc2ccccc2)cccc1)c1ccccc1.[O-]C(=O)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 10.0564 ± 0.0005 Å
• b: 24.5513 ± 0.0011 Å
• c: 16.6808 ± 0.0005 Å
• α: 90°
• β: 96.544 ± 0.003°
• γ: 90°
• Cell volume: 4091.6 ± 0.3 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: 0.128
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102763
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No