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Information card for entry 2229453
Preview
| Coordinates | 2229453.cif |
|---|---|
| Structure factors | 2229453.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile |
|---|---|
| Formula | C36 H44 N2 O2 |
| Calculated formula | C36 H44 N2 O2 |
| SMILES | N#Cc1cc(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc1C#N)Oc1ccc(cc1C(C)(C)C)C(C)(C)C |
| Title of publication | 4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile |
| Authors of publication | van Tonder, Johannes H.; Muller, Theunis J.; Bezuidenhoudt, Barend C. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o705 - o706 |
| a | 10.9468 ± 0.0003 Å |
| b | 11.0416 ± 0.0004 Å |
| c | 15.3133 ± 0.0005 Å |
| α | 99.719 ± 0.001° |
| β | 102.996 ± 0.001° |
| γ | 110.963 ± 0.001° |
| Cell volume | 1619.71 ± 0.09 Å3 |
| Cell temperature | 175 ± 2 K |
| Ambient diffraction temperature | 175 ± 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229453.cif 2229453.hkl |
| 181215 | 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 2/22/94. |
2229453.cif 2229453.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. |
2229453.cif 2229453.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229453.cif 2229453.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. | 2229453.cif 2229453.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229453.cif 2229453.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229453.cif 2229453.hkl |
| 17510 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229453 via cif-deposit CGI script. |
2229453.cif |
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Users of the data should acknowledge the original authors of the
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