Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7053019
Preview
Coordinates | 7053019.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H14 N4 O |
---|---|
Calculated formula | C19 H14 N4 O |
SMILES | O=C(Nc1c2ncccc2ccc1)Nc1nc2c(cc1)cccc2 |
Title of publication | Non-symmetric substituted ureas locked in an (E,Z) conformation: an unusual anion binding via supramolecular assembly |
Authors of publication | Olivari, Martina; Caltagirone, Claudia; Garau, Alessandra; Isaia, Francesco; Light, Mark E.; Lippolis, Vito; Montis, Riccardo; Scorciapino, Mariano Andrea |
Journal of publication | New Journal of Chemistry |
Year of publication | 2013 |
Journal volume | 37 |
Journal issue | 3 |
Pages of publication | 663 |
a | 8.041 ± 0.0017 Å |
b | 19.459 ± 0.004 Å |
c | 18.998 ± 0.004 Å |
α | 90° |
β | 94.696 ± 0.003° |
γ | 90° |
Cell volume | 2962.6 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1121 |
Residual factor for significantly intense reflections | 0.0793 |
Weighted residual factors for significantly intense reflections | 0.1604 |
Weighted residual factors for all reflections included in the refinement | 0.1788 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7053019.html
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.