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Information card for entry 4106411
Preview
| Coordinates | 4106411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H14 |
|---|---|
| Calculated formula | C22 H14 |
| SMILES | c1(ccccc1)c1cc2cccc3ccc4cccc1c4c23 |
| Title of publication | Direct Arylation of Polycyclic Aromatic Hydrocarbons through Palladium Catalysis |
| Authors of publication | Kenji Mochida; Katsuaki Kawasumi; Yasutomo Segawa; Kenichiro Itami |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 10716 - 10719 |
| a | 5.739 ± 0.003 Å |
| b | 10.225 ± 0.006 Å |
| c | 12.543 ± 0.007 Å |
| α | 82.33 ± 0.02° |
| β | 77.27 ± 0.02° |
| γ | 75.35 ± 0.02° |
| Cell volume | 692.2 ± 0.7 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106411.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4106411.cif |
| 178810 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/64. |
4106411.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106411.cif |
| 53211 | 2012-04-18 | cif/ Adding structures of 4106411 via cif-deposit CGI script. |
4106411.cif |
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Users of the data should acknowledge the original authors of the
structural data.