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Information card for entry 2235521
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| Coordinates | 2235521.cif |
|---|---|
| Structure factors | 2235521.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>'-[(<i>E</i>)-3-Chloro-2-fluorobenzylidene]-6- methylnicotinohydrazide monohydrate |
|---|---|
| Formula | C14 H13 Cl F N3 O2 |
| Calculated formula | C14 H13 Cl F N3 O2 |
| SMILES | Clc1c(F)c(/C=N/NC(=O)c2ccc(nc2)C)ccc1.O |
| Title of publication | <i>N</i>'-[(<i>E</i>)-3-Chloro-2-fluorobenzylidene]-6-methylnicotinohydrazide monohydrate |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Shyma, P. C.; Kalluraya, Balakrishna; Vidyashree, J. H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2122 |
| a | 9.7898 ± 0.0012 Å |
| b | 6.444 ± 0.0008 Å |
| c | 23.121 ± 0.003 Å |
| α | 90° |
| β | 106.614 ± 0.005° |
| γ | 90° |
| Cell volume | 1397.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| 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 | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235521.cif 2235521.hkl |
| 201979 | 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. |
2235521.cif 2235521.hkl |
| 181277 | 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 2/23/55. |
2235521.cif 2235521.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. |
2235521.cif 2235521.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235521.cif 2235521.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. | 2235521.cif 2235521.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235521.cif 2235521.hkl |
| 63990 | 2012-08-10 | cif/ Adding structures of 2235521 via cif-deposit CGI script. |
2235521.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.