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Information card for entry 2228465
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| Coordinates | 2228465.cif |
|---|---|
| Structure factors | 2228465.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene |
|---|---|
| Formula | C14 H11 Br Cl N O2 |
| Calculated formula | C14 H11 Br Cl N O2 |
| SMILES | Brc1c(cccc1)CCc1c(N(=O)=O)cc(Cl)cc1 |
| Title of publication | 1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene |
| Authors of publication | Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3358 |
| a | 15.7756 ± 0.0004 Å |
| b | 7.3795 ± 0.0002 Å |
| c | 11.5236 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1341.53 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (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 2/22/84. |
2228465.cif 2228465.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. |
2228465.cif 2228465.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228465.cif 2228465.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. | 2228465.cif 2228465.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228465.cif 2228465.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228465.cif 2228465.hkl |
| 5790 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228462, 2228463, 2228464, 2228465, 2228466, 2228467, 2228468, 2228469, 2228470, 2228471 via cif-deposit CGI script. |
2228465.cif |
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Users of the data should acknowledge the original authors of the
structural data.