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Information card for entry 2240967
Preview
| Coordinates | 2240967.cif |
|---|---|
| Structure factors | 2240967.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-1-{2-[4-(Dimethylamino)phenyl]ethyl}-4-[2-(pyren-1-yl)ethyl]cyclohexane |
|---|---|
| Formula | C34 H37 N |
| Calculated formula | C34 H37 N |
| SMILES | c1(ccc(cc1)CC[C@H]1CC[C@@H](CC1)CCc1ccc2ccc3cccc4ccc1c2c34)N(C)C |
| Title of publication | Crystal structure of <i>trans</i>-1-{2-[4-(dimethylamino)phenyl]ethyl}-4-[2-(pyren-1-yl)ethyl]cyclohexane |
| Authors of publication | Thekku Veedu, Sreevidya; Techert, Simone |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o629 - o630 |
| a | 7.1927 ± 0.0004 Å |
| b | 10.4082 ± 0.0006 Å |
| c | 33.399 ± 0.002 Å |
| α | 90° |
| β | 91.473 ± 0.004° |
| γ | 90° |
| Cell volume | 2499.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1086 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1751 |
| Weighted residual factors for all reflections included in the refinement | 0.1948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2240967.cif 2240967.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240967.cif 2240967.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240967.cif 2240967.hkl |
| 153024 | 2015-08-07 | cif/ hkl/ Adding structures of 2240967 via cif-deposit CGI script. |
2240967.cif 2240967.hkl |
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Users of the data should acknowledge the original authors of the
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