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Information card for entry 2234297
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| Coordinates | 2234297.cif |
|---|---|
| Structure factors | 2234297.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-((1H-imidazol-1-yl)methyl)-1-(4-(trifluoromethyl)phenyl)-1H-indole |
|---|---|
| Chemical name | 2-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]-1<i>H</i>- indole |
| Formula | C19 H14 F3 N3 |
| Calculated formula | C19 H14 F3 N3 |
| SMILES | FC(F)(F)c1ccc(n2c(cc3ccccc23)Cn2cncc2)cc1 |
| Title of publication | 2-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]-1<i>H</i>-indole |
| Authors of publication | Wang, Rui; Shi, Hong-fan; Du, Lin; Zhao, Jing-feng; Liu, Jian-ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1081 |
| a | 10.3732 ± 0.0017 Å |
| b | 7.996 ± 0.0013 Å |
| c | 37.665 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3124.1 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1174 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.1863 |
| Weighted residual factors for all reflections included in the refinement | 0.2142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2234297.cif 2234297.hkl |
| 181264 | 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 2/23/42. |
2234297.cif 2234297.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. |
2234297.cif 2234297.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234297.cif 2234297.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. | 2234297.cif 2234297.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234297.cif 2234297.hkl |
| 55564 | 2012-05-05 | cif/ Adding structures of 2234297 via cif-deposit CGI script. |
2234297.cif |
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Users of the data should acknowledge the original authors of the
structural data.