Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108409
Preview
| Coordinates | 4108409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H42 B Cl2 N |
|---|---|
| Calculated formula | C39 H42 B Cl2 N |
| Title of publication | Reversible Intramolecular C-C Bond Formation/Breaking and Color Switching Mediated by a N,C-Chelate in (2-ph-py)BMes2 and (5-BMes2-2-ph-py)BMes2 |
| Authors of publication | Ying-Li Rao; Hazem Amarne; Shu-Bin Zhao; Theresa M. McCormick; Sanela Martić; Yi Sun; Rui-Yao Wang; Suning Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 12898 - 12900 |
| a | 12.021 ± 0.008 Å |
| b | 12.104 ± 0.008 Å |
| c | 13.193 ± 0.009 Å |
| α | 107.38 ± 0.008° |
| β | 101.907 ± 0.008° |
| γ | 102.516 ± 0.008° |
| Cell volume | 1711 ± 2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2642 |
| Residual factor for significantly intense reflections | 0.0878 |
| Weighted residual factors for significantly intense reflections | 0.2033 |
| Weighted residual factors for all reflections included in the refinement | 0.2942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4108409.cif |
| 178830 | 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 4/10/84. |
4108409.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108409.cif |
| 56763 | 2012-05-15 | cif/ Adding structures of 4108409 via cif-deposit CGI script. |
4108409.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.