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Information card for entry 2236583
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| Coordinates | 2236583.cif |
|---|---|
| Structure factors | 2236583.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-[1-(1<i>H</i>-Pyrrol-2-yl)ethylidene]aniline |
|---|---|
| Formula | C12 H12 N2 |
| Calculated formula | C12 H12 N2 |
| SMILES | [nH]1cccc1/C(=N/c1ccccc1)C |
| Title of publication | <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 | o2888 |
| a | 8.2236 ± 0.0014 Å |
| b | 11.3306 ± 0.0019 Å |
| c | 11.913 ± 0.002 Å |
| α | 95.984 ± 0.003° |
| β | 93.202 ± 0.003° |
| γ | 109.274 ± 0.003° |
| Cell volume | 1037.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
2236583.cif 2236583.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. |
2236583.cif 2236583.hkl |
| 181287 | 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 2/23/65. |
2236583.cif 2236583.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. |
2236583.cif 2236583.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236583.cif 2236583.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. | 2236583.cif 2236583.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. |
2236583.cif 2236583.hkl |
| 70163 | 2012-12-21 | cif/ Adding structures of 2236583 via cif-deposit CGI script. |
2236583.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.