Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118129
Preview
Coordinates | 7118129.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | MOF-706 after supercritical CO2 |
---|---|
Formula | C22.25 H19.25 N2 Na4 O11.5 |
Calculated formula | C22.25 H19.25 N2 Na4 O11.5 |
SMILES | [Na+].O=C([C@H](CC([O-])=O)NC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CC(=O)[O-])[O-].[Na+].OC.[Na+].[Na+].O |
Title of publication | l-Aspartate links for stable sodium metal-organic frameworks. |
Authors of publication | Siman, Peter; Trickett, Christopher A.; Furukawa, Hiroyasu; Yaghi, Omar M. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2015 |
Journal volume | 51 |
Journal issue | 98 |
Pages of publication | 17463 - 17466 |
a | 11.9807 ± 0.0016 Å |
b | 5.2345 ± 0.0006 Å |
c | 21.796 ± 0.003 Å |
α | 90° |
β | 99.274 ± 0.01° |
γ | 90° |
Cell volume | 1349 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1392 |
Residual factor for significantly intense reflections | 0.1176 |
Weighted residual factors for significantly intense reflections | 0.297 |
Weighted residual factors for all reflections included in the refinement | 0.3174 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.273 |
Diffraction radiation wavelength | 1.0333 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7118129.cif |
170851 | 2015-12-07 | cif/ Adding structures of 7118126, 7118127, 7118128, 7118129 via cif-deposit CGI script. |
7118129.cif |
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.