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Information card for entry 2104814
Preview
| Coordinates | 2104814.cif |
|---|---|
| Structure factors | 2104814.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-bis(3,5-di-tert-butylphenyl)-2,5-dimethylhexane |
|---|---|
| Formula | C36 H58 |
| Calculated formula | C36 H58 |
| SMILES | CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(CCC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C)C |
| Title of publication | Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well |
| Authors of publication | Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | 622 - 638 |
| a | 9.868 ± 0.0007 Å |
| b | 9.9061 ± 0.0007 Å |
| c | 9.9285 ± 0.0007 Å |
| α | 77.626 ± 0.003° |
| β | 60.758 ± 0.003° |
| γ | 76.286 ± 0.003° |
| Cell volume | 817.15 ± 0.1 Å3 |
| Cell temperature | 128 ± 2 K |
| Ambient diffraction temperature | 128 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2047 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.2279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104814.cif 2104814.hkl |
| 180907 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/48. |
2104814.cif 2104814.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104814.cif 2104814.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104814.cif 2104814.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. | 2104814.cif 2104814.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104814.cif 2104814.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2104814.cif 2104814.hkl |
| 5907 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2104811, 2104812, 2104813, 2104814, 2104815, 2104816, 2104817, 2104818, 2104819, 2104820 via cif-deposit CGI script. |
2104814.cif |
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Users of the data should acknowledge the original authors of the
structural data.