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Information card for entry 7217217
Preview
| Coordinates | 7217217.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 | 7.357 ± 0.005 Å |
| b | 10.583 ± 0.005 Å |
| c | 25.606 ± 0.005 Å |
| α | 90° |
| β | 96.097 ± 0.005° |
| γ | 90° |
| Cell volume | 1982.4 ± 1.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| 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. |
7217217.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7217217.cif |
| 124668 | 2014-10-06 | cif/ Updating files of 7217216, 7217217 Original log message: Adding full bibliography for 7217216--7217217.cif. |
7217217.cif |
| 120808 | 2014-07-26 | cif/ Adding structures of 7217216, 7217217 via cif-deposit CGI script. |
7217217.cif |
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