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Information card for entry 2017697
Preview
| Coordinates | 2017697.cif |
|---|---|
| Structure factors | 2017697.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | POPOP . 2dioxane |
|---|---|
| Chemical name | 5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole dioxane disolvate |
| Formula | C32 H32 N2 O6 |
| Calculated formula | C32 H32 N2 O6 |
| SMILES | O1CCOCC1.O1CCOCC1.c1ccc(cc1)c1cnc(o1)c1ccc(cc1)c1ncc(o1)c1ccccc1 |
| Title of publication | Influence of 1,4-dioxane solvent inclusion on the crystal structure of 5,5'-diphenyl-2,2'-(<i>p</i>-phenylene)di-1,3-oxazole (POPOP) |
| Authors of publication | Schindler, Diana; Felsmann, Marika; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o361 - o363 |
| a | 12.2424 ± 0.0006 Å |
| b | 5.9115 ± 0.0003 Å |
| c | 18.5046 ± 0.0009 Å |
| α | 90° |
| β | 97.977 ± 0.003° |
| γ | 90° |
| Cell volume | 1326.24 ± 0.11 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017697.cif 2017697.hkl |
| 192311 | 2017-02-19 | cif/2/01/76/ (antanas@kurmis) Marking atoms 'CG1', 'CG2' and 'CG3' as dummy atoms in entry 2017697. |
2017697.cif 2017697.hkl |
| 180845 | 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 2/01/76. |
2017697.cif 2017697.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. |
2017697.cif 2017697.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017697.cif 2017697.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. | 2017697.cif 2017697.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017697.cif 2017697.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017697.cif 2017697.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017697.cif |
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Users of the data should acknowledge the original authors of the
structural data.