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Information card for entry 2240434
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| Coordinates | 2240434.cif |
|---|---|
| Structure factors | 2240434.hkl |
| Original IUCr paper | HTML |
| Chemical name | Disodium 2-amino-6-oxo-6,7-dihydro-1<i>H</i>-purine-1,7-diide heptahydrate |
|---|---|
| Formula | C5 H17 N5 Na2 O8 |
| Calculated formula | C5 H17 N5 Na2 O8 |
| SMILES | n1c(nc2c(c1[O-])nc[n-]2)N.[Na+].[Na+].O.O.O.O.O.O.O |
| Title of publication | Crystal structure of disodium 2-amino-6-oxo-6,7-dihydro-1<i>H</i>-purine-1,7-diide heptahydrate |
| Authors of publication | Gur, Dvir; Shimon, Linda J. W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 281 - 283 |
| a | 10.552 ± 0.0002 Å |
| b | 11.6936 ± 0.0003 Å |
| c | 11.1938 ± 0.0002 Å |
| α | 90° |
| β | 101.576 ± 0.0013° |
| γ | 90° |
| Cell volume | 1353.12 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240434.cif 2240434.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240434.cif 2240434.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240434.cif 2240434.hkl |
| 132034 | 2015-02-19 | cif/ hkl/ Adding structures of 2240434 via cif-deposit CGI script. |
2240434.cif 2240434.hkl |
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Users of the data should acknowledge the original authors of the
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