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Information card for entry 2239346
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| Coordinates | 2239346.cif |
|---|---|
| Structure factors | 2239346.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,3,4,5,6-Pentamethylbenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C24 H25 N3 |
| Calculated formula | C24 H25 N3 |
| SMILES | Cc1c(Cn2c(nc3c2cccc3)c2ccccn2)c(C)c(c(c1C)C)C |
| Title of publication | 1-(2,3,4,5,6-Pentamethylbenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole |
| Authors of publication | Anĝay, Fırat; Çelik, Ömer; Barlık, Orhan; Ulusoy, Mahmut |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o563 - o564 |
| a | 5.347 ± 0.0003 Å |
| b | 21.0622 ± 0.0012 Å |
| c | 17.0379 ± 0.0009 Å |
| α | 90° |
| β | 97.699 ± 0.003° |
| γ | 90° |
| Cell volume | 1901.5 ± 0.18 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239346.cif 2239346.hkl |
| 181312 | 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 2/23/93. |
2239346.cif 2239346.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. |
2239346.cif 2239346.hkl |
| 109629 | 2014-04-17 | cif/ hkl/ Adding structures of 2239346 via cif-deposit CGI script. |
2239346.cif 2239346.hkl |
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