Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4331142
Preview
| Coordinates | 4331142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Fluoren-9-ylidenemethyl-pyridine |
|---|---|
| Formula | C19 H13 N |
| Calculated formula | C19 H13 N |
| SMILES | n1cc(ccc1)C=C1c2c(c3c1cccc3)cccc2 |
| Title of publication | Diimine Triscarbonyl Re(I) of Isomeric Pyridyl-fulvene Ligands: an Electrochemical, Spectroscopic, and Computational Investigation |
| Authors of publication | Daniel Chartrand; Carlos A. Castro Ruiz; Garry S. Hanan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 12738 - 12747 |
| a | 6.2909 ± 0.0004 Å |
| b | 11.8465 ± 0.0007 Å |
| c | 18.5314 ± 0.0011 Å |
| α | 90.475 ± 0.003° |
| β | 96.308 ± 0.003° |
| γ | 105.025 ± 0.003° |
| Cell volume | 1324.79 ± 0.14 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4331142.cif |
| 179414 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11. |
4331142.cif |
| 80605 | 2013-04-08 | cif/ Adding structures of 4331142 via cif-deposit CGI script. |
4331142.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.