Information card for entry 4508562

Structure parameters

• Formula: C12 H9 F6 N3
• Calculated formula: C12 H9 F6 N3
• Title of publication: Thermal Single Crystal to Single Crystal Transformation among Crystal Polymorphs in 2-Dimethylamino-5,7-bis(trifluoromethyl)-1,8-naphthyridine and in a 1-Quinoline Analogue
• Authors of publication: Harada, Naomi; Karasawa, Satoru; Matsumoto, Taisuke; Koga, Noboru
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 4705
• a: 10.8134 ± 0.0015 Å
• b: 15.288 ± 0.002 Å
• c: 15.328 ± 0.002 Å
• α: 86.723 ± 0.002°
• β: 89.963 ± 0.002°
• γ: 78.969 ± 0.002°
• Cell volume: 2482.9 ± 0.6 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No