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Information card for entry 2104779
Preview
| Coordinates | 2104779.cif |
|---|---|
| Structure factors | 2104779.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | PHS |
|---|---|
| Chemical name | pyrazinium hydrogensulphate |
| Formula | C4 H6 N2 O4 S |
| Calculated formula | C4 H6 N2 O4 S |
| SMILES | S(=O)(=O)([O-])O.c1c[nH+]ccn1 |
| Title of publication | Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions |
| Authors of publication | Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | 451 - 457 |
| a | 5.1744 ± 0.0006 Å |
| b | 9.3697 ± 0.0013 Å |
| c | 13.919 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 674.83 ± 0.19 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104779.cif 2104779.hkl |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104779.cif 2104779.hkl |
| 180906 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/47. |
2104779.cif 2104779.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104779.cif 2104779.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104779.cif 2104779.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. | 2104779.cif 2104779.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104779.cif 2104779.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2104779.cif 2104779.hkl |
| 1552 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-B-2010_04/. |
2104779.cif |
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Users of the data should acknowledge the original authors of the
structural data.