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Information card for entry 2108945
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| Coordinates | 2108945.cif |
|---|---|
| Structure factors | 2108945.hkl |
| Original IUCr paper | HTML |
| Common name | 2,9-Dichloro-quinacridone, Pigment Red 202, alpha-phase |
|---|---|
| Chemical name | 2,9-Dichloroquino[2,3-b]acridine-7,14(5H,12H)-dione, alpha-phase |
| Formula | C20 H10 Cl2 N2 O2 |
| Calculated formula | C20 H10 Cl2 N2 O2 |
| Title of publication | Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions |
| Authors of publication | Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 3.7718 ± 0.0011 Å |
| b | 6.4792 ± 0.0018 Å |
| c | 15.774 ± 0.0049 Å |
| α | 93.744 ± 0.026° |
| β | 92.189 ± 0.021° |
| γ | 100.918 ± 0.019° |
| Cell volume | 377.2 ± 0.19 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.190794 |
| Goodness-of-fit parameter for all reflections | 1.135 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273773 (current) | 2022-03-18 | cif/ hkl/ Adding structures of 2108944, 2108945 via cif-deposit CGI script. |
2108945.cif 2108945.hkl |
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