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Information card for entry 4028002
Preview
| Coordinates | 4028002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H27 Br |
|---|---|
| Calculated formula | C41 H27 Br |
| SMILES | Brc1cc(cc2c3c(cc4c5c(ccc(c5ccc4c3ccc12)C)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Phenyl Groups versus tert-Butyl Groups as Solubilizing Substituents for Some [5]Phenacenes and [7]Phenacenes |
| Authors of publication | Frank B. Mallory; Clelia W. Mallory; Colleen K. Regan; Rebecca J. Aspden; Annie Butler Ricks; Joy M. Racowski; Abigail I. Nash; Ahmara V. Gibbons; Patrick J. Carroll; Joseph M. Bohen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 2040 - 2045 |
| a | 12.947 ± 0.001 Å |
| b | 13.2698 ± 0.001 Å |
| c | 18.1285 ± 0.0014 Å |
| α | 75.764 ± 0.004° |
| β | 75.34 ± 0.004° |
| γ | 69.306 ± 0.004° |
| Cell volume | 2776.3 ± 0.4 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028002.cif |
| 178459 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80. |
4028002.cif |
| 94053 | 2014-01-21 | cif/ Adding structures of 4028002 via cif-deposit CGI script. |
4028002.cif |
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Users of the data should acknowledge the original authors of the
structural data.