Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214477
Preview
Coordinates | 7214477.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bis(urea) fumaric acid |
---|---|
Chemical name | bis(urea) (E)-butenedioic acid |
Formula | C6 H12 N4 O6 |
Calculated formula | C6 H12 N4 O6 |
SMILES | C(=C\C(=O)O)/C(=O)O.C(=O)(N)N.C(=O)(N)N |
Title of publication | Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes |
Authors of publication | Jones, Andrew O. F.; Leech, Charlotte K.; McIntyre, Garry J.; Wilson, Chick C.; Thomas, Lynne H. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 35 |
Pages of publication | 8177 |
a | 5.764 ± 0.002 Å |
b | 7.64 ± 0.002 Å |
c | 12.283 ± 0.004 Å |
α | 90° |
β | 96.901 ± 0.011° |
γ | 90° |
Cell volume | 537 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0442 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0783 |
Weighted residual factors for all reflections included in the refinement | 0.0832 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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/7214477.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.