Information card for entry 1566971

Structure parameters

• Common name: 4,11-Difluoro-quinacridone Model A from Rietveld refinement Attention! This is a wrong structural model, which fits well to the powder data, fits well to the pair-distribution function, behaves well in lattice-energy minimisations, and agrees with solid-state NMR data. Further discussion see publication.
• Chemical name: 4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A
• Formula: C20 H10 F2 N2 O2
• Calculated formula: C20 H10 F2 N2 O2
• SMILES: c1c2c(Nc3c(C2=O)cccc3F)cc2c1Nc1c(C2=O)cccc1F
• 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: 13.6961 ± 0.0012 Å
• b: 3.76836 ± 0.00013 Å
• c: 28.7891 ± 0.0032 Å
• α: 90°
• β: 105.163 ± 0.012°
• γ: 90°
• Cell volume: 1434.1 ± 0.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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
• Residual factor for all reflections: 0.00951
• Goodness-of-fit parameter for all reflections: 4.045
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No