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Information card for entry 2232069
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| Coordinates | 2232069.cif |
|---|---|
| Structure factors | 2232069.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-[1-(1-Benzothiophen-2-yl)ethylidene]- <i>N</i>-phenylhydrazinecarboxamide |
|---|---|
| Formula | C17 H15 N3 O S |
| Calculated formula | C17 H15 N3 O S |
| SMILES | s1c(cc2ccccc12)/C(=N/NC(=O)Nc1ccccc1)C |
| Title of publication | (<i>E</i>)-2-[1-(1-Benzothiophen-2-yl)ethylidene]-<i>N</i>-phenylhydrazinecarboxamide |
| Authors of publication | Kayed, Safa'a Faris; Farina, Yang; Simpson, Jim; Baba, Ibrahim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2687 - o2688 |
| a | 9.8858 ± 0.0003 Å |
| b | 13.2737 ± 0.0005 Å |
| c | 13.6121 ± 0.0008 Å |
| α | 113.961 ± 0.003° |
| β | 98.153 ± 0.003° |
| γ | 107.778 ± 0.002° |
| Cell volume | 1480.02 ± 0.13 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2232069.cif 2232069.hkl |
| 181242 | 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 2/23/20. |
2232069.cif 2232069.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. |
2232069.cif 2232069.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232069.cif 2232069.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. | 2232069.cif 2232069.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232069.cif 2232069.hkl |
| 29362 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232069 via cif-deposit CGI script. |
2232069.cif |
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Users of the data should acknowledge the original authors of the
structural data.