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Information card for entry 2235036
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| Coordinates | 2235036.cif |
|---|---|
| Structure factors | 2235036.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-Cyano-<i>N</i>'-(1,2,3,4-tetrahydronaphthalen-1- ylidene)acetohydrazide |
|---|---|
| Formula | C13 H13 N3 O |
| Calculated formula | C13 H13 N3 O |
| SMILES | O=C(N/N=C/1CCCc2c1cccc2)CC#N |
| Title of publication | (<i>E</i>)-2-Cyano-<i>N</i>'-(1,2,3,4-tetrahydronaphthalen-1-ylidene)acetohydrazide |
| Authors of publication | Al-Omar, Mohamed A.; Khalifa, Nagy M.; Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1740 |
| a | 7.6414 ± 0.0001 Å |
| b | 7.6748 ± 0.0001 Å |
| c | 10.5644 ± 0.0002 Å |
| α | 109.589 ± 0.001° |
| β | 91.405 ± 0.001° |
| γ | 93.26 ± 0.001° |
| Cell volume | 582.132 ± 0.016 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235036.cif 2235036.hkl |
| 181272 | 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 2/23/50. |
2235036.cif 2235036.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. |
2235036.cif 2235036.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235036.cif 2235036.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. | 2235036.cif 2235036.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235036.cif 2235036.hkl |
| 61684 | 2012-07-05 | cif/ Adding structures of 2235036 via cif-deposit CGI script. |
2235036.cif |
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Users of the data should acknowledge the original authors of the
structural data.