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Information card for entry 2017776
Preview
| Coordinates | 2017776.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Pigment Red 168, alpha-phase |
|---|---|
| Chemical name | 4,10-Dibromo-anthanthrone, alpha-phase |
| Formula | C22 H8 Br2 O2 |
| Calculated formula | C22 H8 Br2 O2 |
| SMILES | Brc1cc2c3c4c1cccc4C(=O)c1c3c3c(C2=O)cccc3c(c1)Br |
| Title of publication | Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones |
| Authors of publication | Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | 515 - 526 |
| a | 3.865 ± 0.001 Å |
| b | 19.424 ± 0.002 Å |
| c | 10.113 ± 0.001 Å |
| α | 90° |
| β | 92.56 ± 0.01° |
| γ | 90° |
| Cell volume | 758.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017776.cif |
| 171462 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2. |
2017776.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017776.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017776.cif |
| 11721 | 2011-02-16 | cif/2/ Redepositing IUCr CIFs that were formally processed with an old version of cif_fix_values script. |
2017776.cif |
| 4092 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017772, 2017773, 2017774, 2017775, 2017776, 2017777, 2017778, 2017779, 2017780, 2017781, 2017782, 2017783, 2017784 via cif-deposit CGI script. |
2017776.cif |
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Users of the data should acknowledge the original authors of the
structural data.