Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029414
Preview
| Coordinates | 4029414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H32 F6 N2 O |
|---|---|
| Calculated formula | C34 H32 F6 N2 O |
| SMILES | FC(F)(F)c1ccc([C@@H]2[C@H](O[C@H](c3ccc(N(C)C)cc3)[C@H]2c2ccc(cc2)C(F)(F)F)c2ccc(N(C)C)cc2)cc1.FC(F)(F)c1ccc([C@H]2[C@@H](O[C@@H](c3ccc(N(C)C)cc3)[C@@H]2c2ccc(cc2)C(F)(F)F)c2ccc(N(C)C)cc2)cc1 |
| Title of publication | Biomimetic oxidative dimerization of anodically generated stilbene radical cations: effect of aromatic substitution on product distribution and reaction pathways. |
| Authors of publication | Hong, Fong-Jiao; Low, Yun-Yee; Chong, Kam-Weng; Thomas, Noel F.; Kam, Toh-Seok |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 10 |
| Pages of publication | 4528 - 4543 |
| a | 23.741 ± 0.0017 Å |
| b | 8.7785 ± 0.0006 Å |
| c | 28.77 ± 0.002 Å |
| α | 90° |
| β | 103.418 ± 0.005° |
| γ | 90° |
| Cell volume | 5832.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.2451 |
| Residual factor for significantly intense reflections | 0.1234 |
| Weighted residual factors for significantly intense reflections | 0.2525 |
| Weighted residual factors for all reflections included in the refinement | 0.2941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4029414.cif |
| 178473 | 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 4/02/94. |
4029414.cif |
| 115855 | 2014-06-05 | cif/ Updating files of 4029384, 4029385, 4029386, 4029387, 4029388, 4029389, 4029390, 4029391, 4029392, 4029393, 4029394, 4029395, 4029396, 4029397, 4029398, 4029399, 4029400, 4029401, 4029402, 4029403, 4029404, 4029405, 4029406, 4029407, 4029408, 4029409, 4029410, 4029411, 4029412, 4029413, 4029414, 4029415, 4029416, 4029417 Original log message: Adding full bibliography for 4029384--4029417.cif. |
4029414.cif |
| 112391 | 2014-05-01 | cif/ Adding structures of 4029414 via cif-deposit CGI script. |
4029414.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.