Information card for entry 1566975

Structure parameters

• Common name: 4,11-Difluoro-quinacridone (Structural model B) Structure refined by fit to the pair-distribution function
• Chemical name: 4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione
• Formula: C20 H10 F2 N2 O2
• Calculated formula: C20 H10 F2 N2 O2
• Title of publication: Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D
• Authors of publication: Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 4
• a: 14.166 ± 0.017 Å
• b: 3.758 ± 0.003 Å
• c: 13.762 ± 0.014 Å
• α: 90°
• β: 103.09 ± 0.15°
• γ: 90°
• Cell volume: 713.6 ± 1.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.1631 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No