Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118017
Preview
| Coordinates | 7118017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H23 B N2 |
|---|---|
| Calculated formula | C29 H23 B N2 |
| SMILES | [n]12c(ccc3c1cccc3)c1c(cc(n3c4ccccc4c4c3cccc4)cc1)[B]2(C)C |
| Title of publication | Highly emissive organic solids with remarkably broad color tunability based on N,C-chelate, four-coordinate organoborons |
| Authors of publication | Aslam C. Shaikh; Dnyanesh S. Ranade; Shridhar Thorat; Arunava Maity; Prasad P. Kulkarni; Rajesh G. Gonnade; Parthapratim Munshi; Nitin T. Patil |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 16115 |
| a | 9.3145 ± 0.0005 Å |
| b | 9.7778 ± 0.0006 Å |
| c | 12.5665 ± 0.0007 Å |
| α | 83.55 ± 0.003° |
| β | 84.896 ± 0.003° |
| γ | 76.744 ± 0.003° |
| Cell volume | 1104.59 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118017.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118017.cif |
| 169891 | 2015-10-30 | cif/ Adding structures of 7118015, 7118016, 7118017, 7118018, 7118019 via cif-deposit CGI script. |
7118017.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.