Information card for entry 2215750

Structure parameters

• Chemical name: 2,8-bis(trifluoromethyl)quinolin-4-ol– 2,8-bis(trifluoromethyl)quinolin-4(1H)-one (1/1)
• Formula: C22 H10 F12 N2 O2
• Calculated formula: C22 H10 F12 N2 O2
• Title of publication: A 1:1 cocrystal of 2,8-bis(trifluoromethyl)quinolin-4-ol and 2,8-bis(trifluoromethyl)quinolin-4(1<i>H</i>)-one
• Authors of publication: Sarojini, B. K.; Narayana, B.; Mayekar, Anil N.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4478 - o4479
• a: 9.1868 ± 0.0004 Å
• b: 13.9634 ± 0.0008 Å
• c: 17.1928 ± 0.0008 Å
• α: 90°
• β: 94.687 ± 0.004°
• γ: 90°
• Cell volume: 2198.1 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes