Information card for entry 4503853

Structure parameters

• Formula: C22 H18 F2 N2 O2
• Calculated formula: C22 H18 F2 N2 O2
• SMILES: c1c(ccc(c1)C(=O)N(C)c1ccccc1N(C(=O)c1ccc(cc1)F)C)F
• Title of publication: Polymorphism and Pseudopolymorphism of an Aromatic Amide: Spontaneous Resolution and Crystal-to-Crystal phase Transition
• Authors of publication: Kato, Takako; Okamoto, Iwao; Masu, Hyuma; Katagiri, Kosuke; Tominaga, Masahide; Yamaguchi, Kentaro; Kagechika, Hiroyuki; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3871
• a: 17.8296 ± 0.0017 Å
• b: 7.4296 ± 0.0007 Å
• c: 13.5221 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1791.2 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 2.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No