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Information card for entry 2236662
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| Coordinates | 2236662.cif |
|---|---|
| Structure factors | 2236662.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyrrole |
|---|---|
| Chemical name | 2,4,6-Trimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline |
| Formula | C15 H18 N2 |
| Calculated formula | C15 H18 N2 |
| SMILES | [nH]1cccc1C(=N\c1c(cc(cc1C)C)C)\C |
| Title of publication | 2,4,6-Trimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline |
| Authors of publication | Su, Bi-yun; Li, Lei; Wang, Jia-Xiang; Li, Xuan-Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2889 |
| a | 29.848 ± 0.004 Å |
| b | 7.9668 ± 0.0011 Å |
| c | 26.325 ± 0.004 Å |
| α | 90° |
| β | 119.94 ± 0.002° |
| γ | 90° |
| Cell volume | 5424.5 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1255 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2236662.cif 2236662.hkl |
| 201979 | 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. |
2236662.cif 2236662.hkl |
| 181288 | 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 2/23/66. |
2236662.cif 2236662.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. |
2236662.cif 2236662.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236662.cif 2236662.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. | 2236662.cif 2236662.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236662.cif 2236662.hkl |
| 70257 | 2012-12-21 | cif/ Adding structures of 2236662 via cif-deposit CGI script. |
2236662.cif |
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Users of the data should acknowledge the original authors of the
structural data.