Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507011
Preview
Coordinates | 4507011.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H22 N4 O8 |
---|---|
Calculated formula | C18 H22 N4 O8 |
SMILES | C(=O)(c1ccc(N(=O)=O)cc1)[O-].C(CCC[NH3+])[NH3+].C(=O)(c1ccc(N(=O)=O)cc1)[O-] |
Title of publication | Supramolecular Synthon Transferability and Gelation by Diprimary Ammonium Monocarboxylate Salts |
Authors of publication | Das, Uttam Kumar; Puranik, Vedavati G.; Dastidar, Parthasarathi |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 5864 |
a | 11.421 ± 0.007 Å |
b | 6.341 ± 0.004 Å |
c | 14.374 ± 0.008 Å |
α | 90° |
β | 101.184 ± 0.01° |
γ | 90° |
Cell volume | 1021.2 ± 1.1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0568 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.1184 |
Weighted residual factors for all reflections included in the refinement | 0.1266 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
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/4507011.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.