Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230314
Preview
| Coordinates | 2230314.cif |
|---|---|
| Structure factors | 2230314.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[3-(3-sulfonatopyridin-1-ium-4-yl)propyl]pyridin-1-ium-3-sulfonate |
|---|---|
| Formula | C13 H14 N2 O6 S2 |
| Calculated formula | C13 H14 N2 O6 S2 |
| SMILES | S(=O)(=O)([O-])c1c(CCCc2c(S(=O)(=O)[O-])c[nH+]cc2)cc[nH+]c1 |
| Title of publication | Sulfonated 1,3-bis(4-pyridyl)propane |
| Authors of publication | Kuyinu, Ore; Purdy, Andrew P.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1534 |
| a | 9.7132 ± 0.0002 Å |
| b | 11.2624 ± 0.0002 Å |
| c | 13.5369 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1480.85 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230314.cif 2230314.hkl |
| 181225 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/03. |
2230314.cif 2230314.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230314.cif 2230314.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230314.cif 2230314.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230314.cif 2230314.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230314.cif 2230314.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230314.cif 2230314.hkl |
| 22289 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230314 via cif-deposit CGI script. |
2230314.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.