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Information card for entry 2238549
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| Coordinates | 2238549.cif |
|---|---|
| Structure factors | 2238549.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[2-(5-Bromothiophen-2-yl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]-3-phenylpropan-1-ol |
|---|---|
| Formula | C28 H23 Br N2 O S |
| Calculated formula | C28 H23 Br N2 O S |
| SMILES | OC[C@@H](n1c(nc(c1c1ccccc1)c1ccccc1)c1ccc(s1)Br)Cc1ccccc1 |
| Title of publication | 2-[2-(5-Bromothiophen-2-yl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]-3-phenylpropan-1-ol |
| Authors of publication | Gao, Jie; Yang, Liangru; Mai, Wenpeng; Yuan, Jinwei; Mao, Pu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1379 |
| a | 9.36677 ± 0.00018 Å |
| b | 15.8434 ± 0.0003 Å |
| c | 16.1452 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2395.97 ± 0.08 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238549.cif 2238549.hkl |
| 181307 | 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 2/23/85. |
2238549.cif 2238549.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. |
2238549.cif 2238549.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238549.cif 2238549.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238549.cif 2238549.hkl |
| 88689 | 2013-10-02 | cif/ Adding structures of 2238549 via cif-deposit CGI script. |
2238549.cif |
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Users of the data should acknowledge the original authors of the
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