Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513056
Preview
Coordinates | 4513056.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | e-mCyPU |
---|---|
Formula | C15 H10 N4 O |
Calculated formula | C15 H10 N4 O |
SMILES | c1c(C#N)cccc1NC(=O)Nc1cc(C#N)ccc1 |
Title of publication | Structural Diversity in 1,3-Bis(m-cyanophenyl)urea |
Authors of publication | Capacci-Daniel, Christina A.; Mohammadi, Cameron; Urbelis, Jessica H.; Heyrana, Katrina; Khatri, Natasha M.; Solomos, Marina A.; Swift, Jennifer A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 5 |
Pages of publication | 2373 |
a | 8.1587 ± 0.0009 Å |
b | 14.4326 ± 0.0015 Å |
c | 10.5651 ± 0.0011 Å |
α | 90° |
β | 90.124 ± 0.001° |
γ | 90° |
Cell volume | 1244.1 ± 0.2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0349 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.089 |
Weighted residual factors for all reflections included in the refinement | 0.0907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 0.71073 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/4513056.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.