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Information card for entry 2018105
Preview
| Coordinates | 2018105.cif |
|---|---|
| Structure factors | 2018105.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,5-dianilinopentane-1,3,5-trione |
|---|---|
| Formula | C17 H16 N2 O3 |
| Calculated formula | C17 H16 N2 O3 |
| SMILES | O=C(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 |
| Title of publication | 1,5-Dianilinopentane-1,3,5-trione: a crystal structure containing two polymorphic domains |
| Authors of publication | Bats, Jan W.; Brüning, Jürgen; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o212 - o218 |
| a | 17.6547 ± 0.0005 Å |
| b | 9.864 ± 0.0003 Å |
| c | 32.7904 ± 0.0008 Å |
| α | 90° |
| β | 93.733 ± 0.001° |
| γ | 90° |
| Cell volume | 5698.2 ± 0.3 Å3 |
| Cell temperature | 167 ± 2 K |
| Ambient diffraction temperature | 167 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2811 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.826 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018105.cif 2018105.hkl |
| 176760 | 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. |
2018105.cif 2018105.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018105.cif 2018105.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018105.cif 2018105.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018105.cif 2018105.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018105.cif 2018105.hkl |
| 22299 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018104, 2018105 via cif-deposit CGI script. |
2018105.cif |
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Users of the data should acknowledge the original authors of the
structural data.