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Information card for entry 2234511
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| Coordinates | 2234511.cif |
|---|---|
| Structure factors | 2234511.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>Z</i>,2<i>E</i>)-<i>N</i>'-{1-[2-(4-Bromophenyl)hydrazin-1-ylidene]-1-chloropropan-2-ylidene}thiophene-2-carbohydrazide |
|---|---|
| Formula | C14 H12 Br Cl N4 O S |
| Calculated formula | C14.008 H12 Br Cl N4 O S |
| SMILES | Brc1ccc(cc1)N/N=C(/C(=N/NC(=O)c1cccs1)C)Cl |
| Title of publication | (1<i>Z</i>,2<i>E</i>)-<i>N</i>'-{1-[2-(4-Bromophenyl)hydrazin-1-ylidene]-1-chloropropan-2-ylidene}thiophene-2-carbohydrazide |
| Authors of publication | Fun, Hoong-Kun; Chantrapromma, Suchada; Abdel-Aziz, Hatem A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1510 - o1511 |
| a | 13.5502 ± 0.0014 Å |
| b | 3.8932 ± 0.0004 Å |
| c | 29.816 ± 0.003 Å |
| α | 90° |
| β | 103.075 ± 0.002° |
| γ | 90° |
| Cell volume | 1532.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 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 2/23/45. |
2234511.cif 2234511.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. |
2234511.cif 2234511.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234511.cif 2234511.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234511.cif 2234511.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. | 2234511.cif 2234511.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234511.cif 2234511.hkl |
| 59946 | 2012-06-14 | cif/ Adding structures of 2234511 via cif-deposit CGI script. |
2234511.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.