Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115265
Preview
| Coordinates | 4115265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Bis(tBu)dihydrodimethylpyrene |
|---|---|
| Formula | C26 H32 |
| Calculated formula | C26 H32 |
| SMILES | [C@]12(C)[C@@]3(C4=CC(=CC3=CC=C1C=C(C=C2C=C4)C(C)(C)C)C(C)(C)C)C.[C@@]12(C)[C@]3(C4=CC(=CC3=CC=C1C=C(C=C2C=C4)C(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 | 14.3791 ± 0.0011 Å |
| b | 11.7604 ± 0.0009 Å |
| c | 11.723 ± 0.0009 Å |
| α | 90° |
| β | 91.02 ± 0.02° |
| γ | 90° |
| Cell volume | 1982.1 ± 0.3 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
4115265.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. |
4115265.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115265.cif |
| 68718 | 2012-11-20 | cif/ Adding structures of 4115265 via cif-deposit CGI script. |
4115265.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.