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Information card for entry 4123676
Preview
| Coordinates | 4123676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H24 |
|---|---|
| Calculated formula | C36 H24 |
| SMILES | c1ccc2cc(c3cc(c4cc5c(cccc5)cc4)cc(c4ccc5ccccc5c4)c3)ccc2c1 |
| Title of publication | Alkenes as alkyne equivalents in radical cascades terminated by fragmentations: overcoming stereoelectronic restrictions on ring expansions for the preparation of expanded polyaromatics. |
| Authors of publication | Mohamed, Rana K.; Mondal, Sayantan; Gold, Brian; Evoniuk, Christopher J.; Banerjee, Tanmay; Hanson, Kenneth; Alabugin, Igor V. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6335 - 6349 |
| a | 7.3179 ± 0.0006 Å |
| b | 23.2967 ± 0.0017 Å |
| c | 14.4155 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2457.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123676.cif |
| 138249 | 2015-06-05 | cif/ Updating files of 4123676 Original log message: Adding full bibliography for 4123676.cif. |
4123676.cif |
| 136798 | 2015-05-18 | cif/ Adding structures of 4123676 via cif-deposit CGI script. |
4123676.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.