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Information card for entry 2228999
Preview
| Coordinates | 2228999.cif |
|---|---|
| Structure factors | 2228999.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}- 1<i>H</i>-benzimidazole monohydrate |
|---|---|
| Formula | C16 H16 F3 N3 O2 S |
| Calculated formula | C16 H16 F3 N3 O2 S |
| Title of publication | 2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1<i>H</i>-benzimidazole monohydrate |
| Authors of publication | Ren, Guo-Bin; Hong, Ming-Huang; Zhong, Jia-Liang; Yi, Dong-Xu; Xu, Le-Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o270 |
| a | 7.3526 ± 0.0001 Å |
| b | 7.4702 ± 0.0001 Å |
| c | 30.65 ± 0.0003 Å |
| α | 88.27° |
| β | 87.79° |
| γ | 89.13° |
| Cell volume | 1681.28 ± 0.04 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 | 0.0414 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (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 2/22/89. |
2228999.cif 2228999.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. |
2228999.cif 2228999.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228999.cif 2228999.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. | 2228999.cif 2228999.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228999.cif 2228999.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228999.cif 2228999.hkl |
| 12017 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228999 via cif-deposit CGI script. |
2228999.cif |
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Users of the data should acknowledge the original authors of the
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