Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7201845
Preview
| Coordinates | 7201845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,2'-dipyridiniumamine saccharinate (1:1) |
|---|---|
| Formula | C17 H14 N4 O3 S |
| Calculated formula | C17 H14 N4 O3 S |
| SMILES | n1c(Nc2[nH+]cccc2)cccc1.S1(=O)([O-])=NC(=O)c2ccccc12 |
| Title of publication | Solid state structural studies of saccharin salts with some heterocyclic bases |
| Authors of publication | Sudhakar, P.; Kumar, S. Vijay; Vishweshwar, Peddy; Babu, J. Moses; Vyas, K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 996 |
| a | 9.635 ± 0.002 Å |
| b | 13.385 ± 0.004 Å |
| c | 14.149 ± 0.003 Å |
| α | 105.658 ± 0.003° |
| β | 91.773 ± 0.002° |
| γ | 110.444 ± 0.002° |
| Cell volume | 1630.4 ± 0.7 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.255 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7201845.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201845.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201845.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201845.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.