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Information card for entry 7232763
Preview
| Coordinates | 7232763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate |
|---|---|
| Chemical name | disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate |
| Formula | C5 H17 N5 Na2 O8 |
| Calculated formula | C5 H3 N5 Na2 O8 |
| SMILES | c1(nc(c2c(n1)nc[n-]2)[O-])N.[Na+].O.[Na+].O.O.O.O.O.O |
| Title of publication | Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions |
| Authors of publication | Gaydamaka, Anna A.; Arkhipov, Sergey G.; Zakharov, Boris A.; Seryotkin, Yurii V.; Boldyreva, Elena V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 30 |
| Pages of publication | 4484 |
| a | 10.5403 ± 0.001 Å |
| b | 11.077 ± 0.01 Å |
| c | 10.7701 ± 0.001 Å |
| α | 90° |
| β | 101.972 ± 0.008° |
| γ | 90° |
| Cell volume | 1230.1 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Ambient diffracton pressure | 2500000 kPa |
| 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.1924 |
| Weighted residual factors for all reflections included in the refinement | 0.2181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223665 (current) | 2019-11-07 | cif/ Updating files of 7232760, 7232761, 7232762, 7232763, 7232764, 7232765, 7232766 Original log message: Adding full bibliography for 7232760--7232766.cif. |
7232763.cif |
| 215026 | 2019-05-10 | cif/ Adding structures of 7232760, 7232761, 7232762, 7232763, 7232764, 7232765, 7232766 via cif-deposit CGI script. |
7232763.cif |
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Users of the data should acknowledge the original authors of the
structural data.