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Information card for entry 2230847
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| Coordinates | 2230847.cif |
|---|---|
| Structure factors | 2230847.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Morpholin-4-yl)-3-(trifluoromethyl)benzonitrile |
|---|---|
| Formula | C12 H11 F3 N2 O |
| Calculated formula | C12 H11 F3 N2 O |
| SMILES | N#Cc1ccc(c(c1)C(F)(F)F)N1CCOCC1 |
| Title of publication | 4-(Morpholin-4-yl)-3-(trifluoromethyl)benzonitrile |
| Authors of publication | Fun, Hoong-Kun; Asik, Safra Izuani Jama; Kumar, Rajesha; Isloor, Arun M.; Shivananda, K. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1600 |
| a | 12.7003 ± 0.0012 Å |
| b | 6.899 ± 0.0007 Å |
| c | 13.3484 ± 0.0013 Å |
| α | 90° |
| β | 91.668 ± 0.002° |
| γ | 90° |
| Cell volume | 1169.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181230 (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 2/23/08. |
2230847.cif 2230847.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. |
2230847.cif 2230847.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230847.cif 2230847.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. | 2230847.cif 2230847.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230847.cif 2230847.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230847.cif 2230847.hkl |
| 23166 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230847 via cif-deposit CGI script. |
2230847.cif |
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Users of the data should acknowledge the original authors of the
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