Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229444
Preview
| Coordinates | 2229444.cif |
|---|---|
| Structure factors | 2229444.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Amino-1-(3-sulfonatopropyl)pyridinium monohydrate |
|---|---|
| Formula | C8 H14 N2 O4 S |
| Calculated formula | C8 H14 N2 O4 S |
| SMILES | S(=O)(=O)([O-])CCC[n+]1ccccc1N.O |
| Title of publication | 2-Amino-1-(3-sulfonatopropyl)pyridinium monohydrate |
| Authors of publication | Adam, Farook; Ali, Tammar H.; Kueh, Chien-Wen; Rosli, Mohd Mustaqim; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o580 |
| a | 9.0771 ± 0.0003 Å |
| b | 16.6307 ± 0.0007 Å |
| c | 7.4393 ± 0.0003 Å |
| α | 90° |
| β | 112.794 ± 0.001° |
| γ | 90° |
| Cell volume | 1035.32 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229444.cif 2229444.hkl |
| 181215 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94. |
2229444.cif 2229444.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229444.cif 2229444.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229444.cif 2229444.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229444.cif 2229444.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. | 2229444.cif 2229444.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229444.cif 2229444.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229444.cif 2229444.hkl |
| 17500 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229444 via cif-deposit CGI script. |
2229444.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.