Information card for entry 1512133

Structure parameters

• Common name: Coumarin 522B
• Chemical name: 6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one
• Formula: C17 H18 F3 N O2
• Calculated formula: C17 H18 F3 N O2
• Title of publication: Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 27
• Pages of publication: 14130
• a: 12.365 ± 0.006 Å
• b: 7.358 ± 0.003 Å
• c: 16.939 ± 0.008 Å
• α: 90°
• β: 95.378 ± 0.006°
• γ: 90°
• Cell volume: 1534.4 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No