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Information card for entry 1566972
Preview
| Coordinates | 1566972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4,11-Difluoro-quinacridone from Rietveld refinement Remark: This is the correct structural model. The model which fits well to the powder data, fits well to the pair-distribution function, has the lowest energy in lattice-energy minimisations, and agrees with solid-state NMR data. Three wrong structural models are deposited in the CSD as well. 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 |
| 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 | 14.2172 ± 0.0015 Å |
| b | 3.76778 ± 0.00016 Å |
| c | 13.7038 ± 0.0013 Å |
| α | 90° |
| β | 102.504 ± 0.012° |
| γ | 90° |
| Cell volume | 716.66 ± 0.11 Å3 |
| 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 | 0.01504 |
| Goodness-of-fit parameter for all reflections | 5.275 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287932 (current) | 2023-12-01 | cif/ Removed the '_space_group' data item from multiple entries since it is not defined in the official IUCr dictionaries and the same information is already expressed using different data items. |
1566972.cif |
| 275431 | 2022-05-14 | cif/ Adding structures of 1566971, 1566972, 1566973, 1566974, 1566975 via cif-deposit CGI script. |
1566972.cif |
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Users of the data should acknowledge the original authors of the
structural data.