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Information card for entry 4031311
Preview
| Coordinates | 4031311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-methylbenzo[c]phenanthrene |
|---|---|
| Formula | C19 H14 |
| Calculated formula | C19 H14 |
| SMILES | c1(cc2ccc3ccccc3c2c2ccccc12)C |
| Title of publication | Modular, Metal-Catalyzed Cycloisomerization Approach to Angularly Fused Polycyclic Aromatic Hydrocarbons and Their Oxidized Derivatives. |
| Authors of publication | Thomson, Paul F.; Parrish, Damon; Pradhan, Padmanava; Lakshman, Mahesh K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 15 |
| Pages of publication | 7435 - 7446 |
| a | 5.8248 ± 0.0002 Å |
| b | 14.0599 ± 0.0004 Å |
| c | 14.9651 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1225.58 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031311.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031311.cif |
| 154678 | 2015-09-06 | cif/ Updating files of 4031309, 4031310, 4031311, 4031312, 4031313 Original log message: Adding full bibliography for 4031309--4031313.cif. |
4031311.cif |
| 152435 | 2015-07-23 | cif/ Adding structures of 4031311 via cif-deposit CGI script. |
4031311.cif |
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Users of the data should acknowledge the original authors of the
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