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Information card for entry 2017793
Preview
| Coordinates | 2017793.cif |
|---|---|
| Structure factors | 2017793.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate heptahydrate |
|---|---|
| Formula | C19 H34 N12 O11 |
| Calculated formula | C19 H34 N12 O11 |
| SMILES | O.O.O.O.O.O.O.O=C([O-])c1c(cccc1)CC(=O)[O-].[nH]1cnc2c([nH+]c(nc12)N)N.[nH]1cnc2c([nH+]c(nc12)N)N |
| Title of publication | 2,6-Diamino-9<i>H</i>-purine monohydrate and bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate heptahydrate: two simple structures with very complex hydrogen-bonding schemes |
| Authors of publication | Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o547 - o552 |
| a | 8.928 ± 0.002 Å |
| b | 31.393 ± 0.008 Å |
| c | 10.091 ± 0.003 Å |
| α | 90° |
| β | 90.833 ± 0.005° |
| γ | 90° |
| Cell volume | 2828 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1215 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017793.cif 2017793.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017793.cif 2017793.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017793.cif 2017793.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. | 2017793.cif 2017793.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017793.cif 2017793.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017793.cif 2017793.hkl |
| 4101 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017793 via cif-deposit CGI script. |
2017793.cif |
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