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Information card for entry 2018195
Preview
| Coordinates | 2018195.cif |
|---|---|
| Structure factors | 2018195.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(1<i>H</i>-pyrrol-2-ylmethylidene)amino]benzonitrile |
|---|---|
| Formula | C12 H9 N3 |
| Calculated formula | C12 H9 N3 |
| SMILES | [nH]1c(ccc1)/C=N/c1ccc(cc1)C#N |
| Title of publication | Iminopyrrole derivatives containing electron-withdrawing substituents: the formation of dimers and supramolecular arrangements |
| Authors of publication | Gomes, Clara S. B.; Figueira, Cláudia A.; Lopes, Patrícia S.; Suresh, D.; Gomes, Pedro T.; Duarte, M. Teresa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o315 - o318 |
| a | 12.5935 ± 0.0013 Å |
| b | 10.1843 ± 0.0011 Å |
| c | 16.901 ± 0.002 Å |
| α | 90° |
| β | 107.035 ± 0.005° |
| γ | 90° |
| Cell volume | 2072.6 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0863 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018195.cif 2018195.hkl |
| 180850 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018195.cif 2018195.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018195.cif 2018195.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018195.cif 2018195.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. | 2018195.cif 2018195.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018195.cif 2018195.hkl |
| 27111 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018194, 2018195 via cif-deposit CGI script. |
2018195.cif |
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Users of the data should acknowledge the original authors of the
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