Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229560
Preview
Coordinates | 2229560.cif |
---|---|
Structure factors | 2229560.hkl |
Original IUCr paper | HTML |
Chemical name | Poly[[[diaquasodium]-μ~3~-5-carboxy-2-ethyl-1<i>H</i>- imidazole-4-carboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^:<i>O</i>^5^] monohydrate] |
---|---|
Formula | C7 H13 N2 Na O7 |
Calculated formula | C7 H13 N2 Na O7 |
SMILES | [Na+].n1c(C(=O)[O-])c([nH]c1CC)C(=O)O.O.O.O |
Title of publication | Poly[[[diaquasodium]-μ~3~-5-carboxy-2-ethyl-1<i>H</i>-imidazole-4-carboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^:<i>O</i>^5^] monohydrate] |
Authors of publication | Li, Shi-Jie; Ma, Xiao-Tian; Song, Wen-Dong; Li, Xiao-Fei; Liu, Juan-Hua |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 3 |
Pages of publication | m295 - m296 |
a | 8.5231 ± 0.0008 Å |
b | 7.0598 ± 0.0007 Å |
c | 19.0329 ± 0.0017 Å |
α | 90° |
β | 98.88 ± 0.001° |
γ | 90° |
Cell volume | 1131.51 ± 0.18 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0535 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.0952 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229560.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.