Information card for entry 4503857

Structure parameters

• Formula: C26 H26 F2 N2 O3
• Calculated formula: C26 H26 F2 N2 O3
• SMILES: c1(c(cccc1)N(C)C(=O)c1ccc(cc1)F)N(C)C(=O)c1ccc(cc1)F.O1CCCC1
• 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: 9.038 ± 0.002 Å
• b: 10.645 ± 0.003 Å
• c: 11.762 ± 0.003 Å
• α: 90°
• β: 91.078 ± 0.003°
• γ: 90°
• Cell volume: 1131.4 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.541
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No