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Information card for entry 2230825
Preview
| Coordinates | 2230825.cif |
|---|---|
| Structure factors | 2230825.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
|---|---|
| Formula | C26 H32 N2 O2 |
| Calculated formula | C26 H32 N2 O2 |
| SMILES | O=C1C=CN(C(=O)N1Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C |
| Title of publication | 1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Authors of publication | Li, Gong-Chun; Wang, Hong-Sheng; Zhu, Feng-Xiang; Niu, Yu-Jiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1608 |
| a | 7.5742 ± 0.0018 Å |
| b | 12.191 ± 0.003 Å |
| c | 13.08 ± 0.003 Å |
| α | 88.643 ± 0.004° |
| β | 84.809 ± 0.004° |
| γ | 78.381 ± 0.004° |
| Cell volume | 1178.1 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0923 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1621 |
| Weighted residual factors for all reflections included in the refinement | 0.1981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
2230825.cif 2230825.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. |
2230825.cif 2230825.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230825.cif 2230825.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. | 2230825.cif 2230825.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230825.cif 2230825.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230825.cif 2230825.hkl |
| 23143 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230825 via cif-deposit CGI script. |
2230825.cif |
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Users of the data should acknowledge the original authors of the
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