Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108991
Preview
| Coordinates | 4108991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H11 N3 |
|---|---|
| Calculated formula | C19 H11 N3 |
| SMILES | n1cc2ccccc2c2cc3c4ccccc4cnc3nc12 |
| Title of publication | Extremely Strong and Readily Accessible AAA-DDD Triple Hydrogen Bond Complexes |
| Authors of publication | Smilja Djurdjevic; David A. Leigh; Hamish McNab; Simon Parsons; Gilberto Teobaldi; Francesco Zerbetto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 476 - 477 |
| a | 13.7096 ± 0.0009 Å |
| b | 7.1732 ± 0.0005 Å |
| c | 14.135 ± 0.0009 Å |
| α | 90° |
| β | 110.494 ± 0.004° |
| γ | 90° |
| Cell volume | 1302.08 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 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. |
4108991.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4108991.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108991.cif |
| 57734 | 2012-05-18 | cif/ Adding structures of 4108991 via cif-deposit CGI script. |
4108991.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.