Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2104817
Preview
| Coordinates | 2104817.cif |
|---|---|
| Structure factors | 2104817.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Trans-1-(3, 5-di-t-butylphenyl)-2-(3, 4-benzo-5, 7-di-t-butylphenanthrenyl)-ethylene |
|---|---|
| Formula | C42 H50 |
| Calculated formula | C42 H50 |
| SMILES | CC(c1cc(cc2c1c1c(cc2)ccc2c1cc(/C=C/c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)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 | 9.7954 ± 0.0007 Å |
| b | 28.071 ± 0.002 Å |
| c | 12.519 ± 0.0009 Å |
| α | 90° |
| β | 96.349 ± 0.001° |
| γ | 90° |
| Cell volume | 3421.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1645 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1862 |
| 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 | Yes |
| 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. |
2104817.cif 2104817.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. |
2104817.cif 2104817.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. |
2104817.cif 2104817.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104817.cif 2104817.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. | 2104817.cif 2104817.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104817.cif 2104817.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2104817.cif 2104817.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. |
2104817.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.