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Information card for entry 4026845
Preview
| Coordinates | 4026845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,7,12,17,22,17-Hexakis(1,1-dimethylethyl)hexabenzo[a,c,k,m,u,w] trinaphthylene 1,2-dibromobenzene solvate |
|---|---|
| Formula | C84 H82 Br2 |
| Calculated formula | C84 H82 Br2 |
| SMILES | c12c3c(c4c(cc5c(c6cc(ccc6c6c5cc(cc6)C(C)(C)C)C(C)(C)C)c4)c1cc1c(c4c(c5c1cc(cc5)C(C)(C)C)ccc(c4)C(C)(C)C)c2)cc1c2c(ccc(c2)C(C)(C)C)c2ccc(C(C)(C)C)cc2c1c3.Brc1c(Br)cccc1 |
| Title of publication | t-Butyl Biphenylation of o-Dibromoarenes: A Route to Soluble Polycyclic Aromatic Hydrocarbons |
| Authors of publication | Bharat Kumar; Christoph E. Strasser; Benjamin T. King |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 311 - 316 |
| a | 14.406 ± 0.0006 Å |
| b | 15.0572 ± 0.0006 Å |
| c | 15.9486 ± 0.0006 Å |
| α | 72.458 ± 0.003° |
| β | 77.005 ± 0.003° |
| γ | 78.846 ± 0.003° |
| Cell volume | 3184.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1985 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.1999 |
| Weighted residual factors for all reflections included in the refinement | 0.2378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4026845.cif |
| 178447 | 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 4/02/68. |
4026845.cif |
| 80899 | 2013-04-11 | cif/ Adding structures of 4026845 via cif-deposit CGI script. |
4026845.cif |
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