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Information card for entry 2230879
Preview
| Coordinates | 2230879.cif |
|---|---|
| Structure factors | 2230879.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Phenyl-5-(<i>p</i>-tolyl)-1,3,4-oxadiazole |
|---|---|
| Formula | C15 H12 N2 O |
| Calculated formula | C15 H12 N2 O |
| SMILES | o1c(nnc1c1ccccc1)c1ccc(cc1)C |
| Title of publication | 2-Phenyl-5-(<i>p</i>-tolyl)-1,3,4-oxadiazole |
| Authors of publication | Cordes, David B.; Hua, Guoxiong; Slawin, Alexandra M. Z.; Woollins, J. Derek |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1757 |
| a | 19.733 ± 0.005 Å |
| b | 5.1441 ± 0.0012 Å |
| c | 12.436 ± 0.003 Å |
| α | 90° |
| β | 107.477 ± 0.006° |
| γ | 90° |
| Cell volume | 1204.1 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.1488 |
| Residual factor for significantly intense reflections | 0.1094 |
| Weighted residual factors for significantly intense reflections | 0.273 |
| Weighted residual factors for all reflections included in the refinement | 0.3074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230879.cif 2230879.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230879.cif 2230879.hkl |
| 181230 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/08. |
2230879.cif 2230879.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230879.cif 2230879.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230879.cif 2230879.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. | 2230879.cif 2230879.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230879.cif 2230879.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230879.cif 2230879.hkl |
| 23202 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230879 via cif-deposit CGI script. |
2230879.cif |
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Users of the data should acknowledge the original authors of the
structural data.