Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071641
Preview
| Coordinates | 4071641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H13 N3 |
|---|---|
| Calculated formula | C15 H13 N3 |
| SMILES | n1c(n(c2c1cccc2)c1ncccc1)/C=C/C |
| Title of publication | Isolation and Interconversion of ProticN-Heterocyclic Carbene and Imidazolyl Complexes: Application to Catalytic Dehydrative Condensation ofN-(2-Pyridyl)benzimidazole and Allyl Alcohol |
| Authors of publication | Araki, Kenjirou; Kuwata, Shigeki; Ikariya, Takao |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 10 |
| Pages of publication | 2176 |
| a | 7.7568 ± 0.0002 Å |
| b | 8.2139 ± 0.0002 Å |
| c | 11.3653 ± 0.0002 Å |
| α | 75.732 ± 0.019° |
| β | 78.83 ± 0.02° |
| γ | 62.01 ± 0.017° |
| Cell volume | 617.12 ± 0.11 Å3 |
| Cell temperature | 193.1 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 significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4071641.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4071641.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071641.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071641.cif |
| 43958 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071637, 4071638, 4071639, 4071640, 4071641 via cif-deposit CGI script. |
4071641.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.