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Information card for entry 2226987
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| Coordinates | 2226987.cif |
|---|---|
| Structure factors | 2226987.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | bis{(<i>E</i>)-<i>N</i>'-[2,4- Bis(trifluoromethyl)benzylidene]isonicotinohydrazide} monohydrate |
|---|---|
| Formula | C15 H10 F6 N3 O1.5 |
| Calculated formula | C30 H20 F12 N6 O3 |
| SMILES | FC(F)(F)c1ccc(/C=N/NC(=O)c2ccncc2)c(c1)C(F)(F)F.O |
| Title of publication | Bis{(<i>E</i>)-<i>N</i>'-[2,4-bis(trifluoromethyl)benzylidene]isonicotinohydrazide} monohydrate |
| Authors of publication | Naveenkumar, H. S.; Sadikun, Amirin; Ibrahim, Pazilah; Yeap, Chin Sing; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o1918 - o1919 |
| a | 8.2487 ± 0.0018 Å |
| b | 26.649 ± 0.006 Å |
| c | 14.779 ± 0.003 Å |
| α | 90° |
| β | 109.076 ± 0.01° |
| γ | 90° |
| Cell volume | 3070.3 ± 1.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226987.cif 2226987.hkl |
| 181190 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/69. |
2226987.cif 2226987.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226987.cif 2226987.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226987.cif 2226987.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. | 2226987.cif 2226987.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226987.cif 2226987.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226987.cif 2226987.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226987.cif |
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Users of the data should acknowledge the original authors of the
structural data.