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Information card for entry 2238503
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| Coordinates | 2238503.cif |
|---|---|
| Structure factors | 2238503.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione) |
|---|---|
| Formula | C26 H26 N8 O12 |
| Calculated formula | C26 H26 N8 O12 |
| SMILES | OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cn1cnc2c1C(=O)N(C)C(=O)N2C |
| Title of publication | Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione) |
| Authors of publication | Arman, Hadi D.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1443 |
| a | 7.457 ± 0.0015 Å |
| b | 9.049 ± 0.0015 Å |
| c | 11.782 ± 0.002 Å |
| α | 68.8 ± 0.011° |
| β | 81.124 ± 0.013° |
| γ | 73.441 ± 0.009° |
| Cell volume | 709.3 ± 0.2 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238503.cif 2238503.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2238503.cif 2238503.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238503.cif 2238503.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238503.cif 2238503.hkl |
| 88639 | 2013-10-02 | cif/ Adding structures of 2238503 via cif-deposit CGI script. |
2238503.cif |
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