Information card for entry 4511288

Structure parameters

• Formula: C28 H31 F3 N4 O6
• Calculated formula: C28 H31 F3 N4 O6
• Title of publication: Solid Form Selection of Highly Solvating TAK-441 Exhibiting Solvate-Trapping Polymorphism
• Authors of publication: Iwata, Kentaro; Kojima, Takashi; Ikeda, Yukihiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3335
• a: 26.5176 ± 0.0005 Å
• b: 18.4139 ± 0.0004 Å
• c: 11.9808 ± 0.0003 Å
• α: 90°
• β: 101.5 ± 0.0007°
• γ: 90°
• Cell volume: 5732.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No