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Information card for entry 4030208
Preview
| Coordinates | 4030208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2b in manuscript |
|---|---|
| Formula | C46 H42 |
| Calculated formula | C46 H42 |
| SMILES | c12c(cc(cc1)C)C(C(C(=C2c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Photolability of per-arylated butadienes: en route to dihydronaphthalenes. |
| Authors of publication | Freudenberg, Jan; Uptmoor, Andrea C.; Rominger, Frank; Bunz, Uwe H. F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11787 - 11791 |
| a | 9.8747 ± 0.0009 Å |
| b | 11.2191 ± 0.001 Å |
| c | 17.2403 ± 0.0015 Å |
| α | 103.764 ± 0.002° |
| β | 97.167 ± 0.003° |
| γ | 109.021 ± 0.002° |
| Cell volume | 1710.7 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1195 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4030208.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030208.cif |
| 131391 | 2015-02-07 | cif/ Updating files of 4030204, 4030205, 4030206, 4030207, 4030208, 4030209 Original log message: Adding full bibliography for 4030204--4030209.cif. |
4030208.cif |
| 127708 | 2014-11-21 | cif/ Adding structures of 4030204, 4030205, 4030206, 4030207, 4030208, 4030209 via cif-deposit CGI script. |
4030208.cif |
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Users of the data should acknowledge the original authors of the
structural data.