Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7201836
Preview
| Coordinates | 7201836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H34 |
|---|---|
| Calculated formula | C36 H34 |
| SMILES | c1(c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#CCCCCC)C#CCCCCC |
| Title of publication | The influence of side chains on the structures and properties of functionalized pentacenes |
| Authors of publication | Chen, Jihua; Subramanian, Sankar; Parkin, Sean R.; Siegler, Maxime; Gallup, Kaitlin; Haughn, Chelsea; Martin, David C.; Anthony, John E. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2008 |
| Journal volume | 18 |
| Journal issue | 17 |
| Pages of publication | 1961 |
| a | 12.3212 ± 0.0003 Å |
| b | 5.142 ± 0.0002 Å |
| c | 20.803 ± 0.0007 Å |
| α | 90° |
| β | 101.16 ± 0.0012° |
| γ | 90° |
| Cell volume | 1293.06 ± 0.07 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1015 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201836.cif |
| 180349 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/18. |
7201836.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201836.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201836.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201836.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.