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Information card for entry 2240065
Preview
| Coordinates | 2240065.cif |
|---|---|
| Structure factors | 2240065.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-Methyl-3-[2,2,2-trifluoro-1-(1-methyl-1<i>H</i>-indol-3-yl)-1-phenylethyl]-1<i>H</i>-indole |
|---|---|
| Formula | C26 H21 F3 N2 |
| Calculated formula | C26 H21 F3 N2 |
| SMILES | C(C(c1ccccc1)(c1cn(C)c2ccccc12)c1cn(C)c2c1cccc2)(F)(F)F |
| Title of publication | Crystal structure of 1-methyl-3-[2,2,2-trifluoro-1-(1-methyl-1<i>H</i>-indol-3-yl)-1-phenylethyl]-1<i>H</i>-indole |
| Authors of publication | Liu, Xian-Rong; Zhou, Yan-Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1156 |
| a | 10.0033 ± 0.0003 Å |
| b | 12.9427 ± 0.0003 Å |
| c | 16.2699 ± 0.0007 Å |
| α | 90° |
| β | 102.571 ± 0.004° |
| γ | 90° |
| Cell volume | 2055.96 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240065.cif 2240065.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240065.cif 2240065.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240065.cif 2240065.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240065.cif 2240065.hkl |
| 125277 | 2014-10-12 | cif/ hkl/ Adding structures of 2240065 via cif-deposit CGI script. |
2240065.cif 2240065.hkl |
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Users of the data should acknowledge the original authors of the
structural data.