Information card for entry 4508964

Structure parameters

• Formula: C23 H18 F3 N4 O4 S
• Calculated formula: C23 H18 F3 N4 O4 S
• Title of publication: Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals
• Authors of publication: Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1344
• a: 10.559 ± 0.002 Å
• b: 9.528 ± 0.002 Å
• c: 22.396 ± 0.005 Å
• α: 90°
• β: 97.098 ± 0.004°
• γ: 90°
• Cell volume: 2235.9 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No