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Information card for entry 2229357
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| Coordinates | 2229357.cif |
|---|---|
| Structure factors | 2229357.hkl |
| Original IUCr paper | HTML |
| Common name | Bis (2-Amino-3-carboxypyrazin-1-ium) sulfate dihydrate. |
|---|---|
| Chemical name | Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate |
| Formula | C10 H16 N6 O10 S |
| Calculated formula | C10 H16 N6 O10 S |
| SMILES | OC(=O)c1ncc[nH+]c1N.OC(=O)c1ncc[nH+]c1N.S(=O)(=O)([O-])[O-].O.O |
| Title of publication | Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate |
| Authors of publication | Berrah, Fadila; Ouakkaf, Amira; Bouacida, Sofiane; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o677 - o678 |
| a | 7.7214 ± 0.0004 Å |
| b | 20.7043 ± 0.0014 Å |
| c | 10.6398 ± 0.0007 Å |
| α | 90° |
| β | 109.299 ± 0.002° |
| γ | 90° |
| Cell volume | 1605.36 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 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 2/22/93. |
2229357.cif 2229357.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. |
2229357.cif 2229357.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229357.cif 2229357.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. | 2229357.cif 2229357.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229357.cif 2229357.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229357.cif 2229357.hkl |
| 17402 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229357 via cif-deposit CGI script. |
2229357.cif |
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