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Information card for entry 2233894
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| Coordinates | 2233894.cif |
|---|---|
| Structure factors | 2233894.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl- 4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate |
|---|---|
| Formula | C28 H24 F2 N2 O6 S |
| Calculated formula | C28 H24 F2 N2 O6 S |
| SMILES | CCOC(=O)COc1cc(cc(c1c1nnc(o1)SCC(=O)OCC)c1ccc(cc1)F)c1ccc(cc1)F |
| Title of publication | Ethyl ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl-4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate |
| Authors of publication | Fun, Hoong-Kun; Arshad, Suhana; Samshuddin, S.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o674 - o675 |
| a | 8.2721 ± 0.0008 Å |
| b | 10.274 ± 0.001 Å |
| c | 16.2342 ± 0.0016 Å |
| α | 81.058 ± 0.002° |
| β | 82.987 ± 0.002° |
| γ | 83.646 ± 0.002° |
| Cell volume | 1346.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181260 (current) | 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 2/23/38. |
2233894.cif 2233894.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. |
2233894.cif 2233894.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233894.cif 2233894.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. | 2233894.cif 2233894.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233894.cif 2233894.hkl |
| 51146 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233894 via cif-deposit CGI script. |
2233894.cif |
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Users of the data should acknowledge the original authors of the
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