Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500839
Preview
| Coordinates | 4500839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H15 N O8 |
|---|---|
| Calculated formula | C16 H15 N O8 |
| SMILES | OC(=O)c1cc(C(=O)O)cc(c1)Oc1ccc(C(=O)O)cc1N.OC |
| Title of publication | Coordination Polymers of 5-(2-Amino/Acetamido-4-carboxyphenoxy)-benzene-1,3-dioic Acids with Transition Metal Ions: Synthesis, Structure, and Catalytic Activity |
| Authors of publication | Karmakar, Anirban; Titi, Hatem M.; Goldberg, Israel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 2621 |
| a | 4.9895 ± 0.0003 Å |
| b | 11.2668 ± 0.0006 Å |
| c | 13.4131 ± 0.0008 Å |
| α | 89.004 ± 0.002° |
| β | 97.499 ± 0.002° |
| γ | 100.658 ± 0.002° |
| Cell volume | 734.66 ± 0.07 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500839.cif |
| 179539 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/08. |
4500839.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500839.cif |
| 34649 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500839, 4500840, 4500841, 4500842, 4500843, 4500844, 4500845, 4500846, 4500847, 4500848, 4500849, 4500850 via cif-deposit CGI script. |
4500839.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.