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Information card for entry 2225922
Preview
| Coordinates | 2225922.cif |
|---|---|
| Structure factors | 2225922.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1- (morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione methanol hemisolvate |
|---|---|
| Formula | C26.5 H34 F N5 O1.5 S |
| Calculated formula | C26.5 H34 F N5 O1.5 S |
| Title of publication | (<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1-(morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione methanol hemisolvate |
| Authors of publication | Goh, Jia Hao; Fun, Hoong-Kun; Vinayaka, A. C.; Kalluraya, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1233 - o1234 |
| a | 40.186 ± 0.003 Å |
| b | 4.784 ± 0.0003 Å |
| c | 30.073 ± 0.002 Å |
| α | 90° |
| β | 116.112 ± 0.002° |
| γ | 90° |
| Cell volume | 5191.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181180 (current) | 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 2/22/59. |
2225922.cif 2225922.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2225922.cif 2225922.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225922.cif 2225922.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. | 2225922.cif 2225922.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225922.cif 2225922.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225922.cif 2225922.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225922.cif 2225922.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225922.cif |
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Users of the data should acknowledge the original authors of the
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