Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217216
Preview
| Coordinates | 7217216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(anthracen-9-yl)pyrene |
|---|---|
| Formula | C30 H18 |
| Calculated formula | C30 H18 |
| SMILES | c1cccc2cc3ccccc3c(c12)c1ccc2ccc3cccc4ccc1c2c34 |
| Title of publication | C–H⋯H–C and C–H⋯π contacts aid transformation of dimeric to monomeric anthracene in the solid state |
| Authors of publication | Nagarajan, Kalaivanan; Rajagopal, Shinaj K.; Hariharan, Mahesh |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 38 |
| Pages of publication | 8946 |
| a | 17.06 ± 0.0014 Å |
| b | 29.727 ± 0.003 Å |
| c | 7.9426 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4028 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.1139 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217216.cif |
| 180503 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72. |
7217216.cif |
| 124668 | 2014-10-06 | cif/ Updating files of 7217216, 7217217 Original log message: Adding full bibliography for 7217216--7217217.cif. |
7217216.cif |
| 120808 | 2014-07-26 | cif/ Adding structures of 7217216, 7217217 via cif-deposit CGI script. |
7217216.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.