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Information card for entry 2018242
Preview
| Coordinates | 2018242.cif |
|---|---|
| Structure factors | 2018242.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Xanthinium hydrogen sulfate hydrate |
|---|---|
| Chemical name | 2,6-dioxo-1,2,3,6-tetrahydro-9<i>H</i>-purin-7-ium hydrogen sulfate monohydrate |
| Formula | C5 H8 N4 O7 S |
| Calculated formula | C5 H8 N4 O7 S |
| SMILES | C1(=O)NC(=O)c2c(N1)[nH+]c[nH]2.S(=O)(=O)(O)[O-].O |
| Title of publication | Water-induced pseudo-quadruple hydrogen-bonding motifs in xanthine‒inorganic acid complexes |
| Authors of publication | Sridhar, Balasubramanian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o382 - o386 |
| a | 5.183 ± 0.005 Å |
| b | 24.805 ± 0.005 Å |
| c | 7.701 ± 0.005 Å |
| α | 90° |
| β | 103.51 ± 0.005° |
| γ | 90° |
| Cell volume | 962.7 ± 1.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018242.cif 2018242.hkl |
| 180851 | 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 2/01/82. |
2018242.cif 2018242.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. |
2018242.cif 2018242.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018242.cif 2018242.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. | 2018242.cif 2018242.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018242.cif 2018242.hkl |
| 29066 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018241, 2018242 via cif-deposit CGI script. |
2018242.cif |
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Users of the data should acknowledge the original authors of the
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