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Information card for entry 2235028
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| Coordinates | 2235028.cif |
|---|---|
| Structure factors | 2235028.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl (3<i>E</i>)-3-[2-(4-bromophenylsulfonyl)hydrazin-1-ylidene]butanoate |
|---|---|
| Formula | C12 H15 Br N2 O4 S |
| Calculated formula | C12 H15 Br N2 O4 S |
| SMILES | Brc1ccc(S(=O)(=O)N/N=C(C)/CC(=O)OCC)cc1 |
| Title of publication | Ethyl (3<i>E</i>)-3-[2-(4-bromophenylsulfonyl)hydrazin-1-ylidene]butanoate |
| Authors of publication | Murtaza, Shahzad; Kausar, Naghmana; Abbas, Aadil; Tahir, M. Nawaz; Zulfiqar, Muhammad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1616 |
| a | 11.055 ± 0.0003 Å |
| b | 11.9763 ± 0.0004 Å |
| c | 13.1146 ± 0.0003 Å |
| α | 77.457 ± 0.001° |
| β | 72.163 ± 0.002° |
| γ | 73.981 ± 0.001° |
| Cell volume | 1571.92 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2235028.cif 2235028.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. |
2235028.cif 2235028.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. |
2235028.cif 2235028.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235028.cif 2235028.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. | 2235028.cif 2235028.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235028.cif 2235028.hkl |
| 61676 | 2012-07-05 | cif/ Adding structures of 2235028 via cif-deposit CGI script. |
2235028.cif |
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Users of the data should acknowledge the original authors of the
structural data.