Information card for entry 4502109

Structure parameters

• Formula: C21 H21 N O2 S
• Calculated formula: C21 H21 N O2 S
• SMILES: S(=O)(Cc1ccccc1)Cc1ccccc1.NC(=O)c1ccccc1
• Title of publication: Sulfoxides: Potent Co-Crystal Formers
• Authors of publication: Eccles, Kevin S.; Elcoate, Curtis J.; Stokes, Stephen P.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4243
• a: 18.2025 ± 0.0019 Å
• b: 19.566 ± 0.002 Å
• c: 5.1336 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1828.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No