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Information card for entry 2230226
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| Coordinates | 2230226.cif |
|---|---|
| Structure factors | 2230226.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis(4-<i>tert</i>-butylphenyl)-4-nitrobutan-1-one |
|---|---|
| Formula | C24 H31 N O3 |
| Calculated formula | C24 H31 N O3 |
| SMILES | N(=O)(=O)CC(CC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)C(C)(C)C |
| Title of publication | 1,3-Bis(4-<i>tert</i>-butylphenyl)-4-nitrobutan-1-one |
| Authors of publication | Ren, Dong-Yin; Shi, Lu; Zhang, Qin; Xu, Yi; Zhu, Hong-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1465 |
| a | 20.44 ± 0.004 Å |
| b | 17.5 ± 0.004 Å |
| c | 6.163 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2204.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0994 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181224 (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 2/23/02. |
2230226.cif 2230226.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. |
2230226.cif 2230226.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230226.cif 2230226.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. | 2230226.cif 2230226.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230226.cif 2230226.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230226.cif 2230226.hkl |
| 22197 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230226 via cif-deposit CGI script. |
2230226.cif |
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Users of the data should acknowledge the original authors of the
structural data.