Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115266
Preview
| Coordinates | 4115266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Phenyl-bis(tBu)dihydrodimethylpyrene |
|---|---|
| Formula | C30 H34 |
| Calculated formula | C30 H34 |
| SMILES | C[C@@]12c3cc(cc1c1ccccc1c1cc(cc(cc3)[C@@]21C)C(C)(C)C)C(C)(C)C.C[C@]12c3cc(cc1c1ccccc1c1cc(cc(cc3)[C@]21C)C(C)(C)C)C(C)(C)C |
| Title of publication | A Theoretical and Experimental Scale of Aromaticity. The First Nucleus-Independent Chemical Shifts (NICS) Study of the Dimethyldihydropyrene Nucleus |
| Authors of publication | Richard Vaughan Williams; John R. Armantrout; Brendan Twamley; Reginald H. Mitchell; Timothy R. Ward; Subhajit Bandyopadhyay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 13495 - 13505 |
| a | 12.701 ± 0.009 Å |
| b | 9.569 ± 0.007 Å |
| c | 38.07 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4627 ± 6 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.134 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115266.cif |
| 178923 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52. |
4115266.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115266.cif |
| 68719 | 2012-11-20 | cif/ Adding structures of 4115266 via cif-deposit CGI script. |
4115266.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.