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Information card for entry 2229636
Preview
| Coordinates | 2229636.cif |
|---|---|
| Structure factors | 2229636.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3- <i>d</i>]pyrimidine-6-carboxylic acid] 2,5-dicarboxybenzene-1,4-dicarboxylate octahydrate |
|---|---|
| Formula | C38 H56 N10 O22 |
| Calculated formula | C38 H56 N10 O22 |
| SMILES | C(=O)(c1cn(c2nc(N3CC[NH2+]CC3)ncc2c1=O)CC)O.OC(=O)c1cc(c(cc1C(=O)[O-])C(=O)O)C(=O)[O-].O.O.O.O.C(=O)(c1c(=O)c2cnc(N3CC[NH2+]CC3)nc2n(c1)CC)O.O.O.O.O |
| Title of publication | Bis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylic acid] 2,5-dicarboxybenzene-1,4-dicarboxylate octahydrate |
| Authors of publication | Zhang, Guang-Ju; He, Jiang-Hong; Yan, Shi-Wei; Ye, Zhong-Li; Xin, Guang-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o1011 - o1012 |
| a | 8.8336 ± 0.0016 Å |
| b | 11.103 ± 0.002 Å |
| c | 12.445 ± 0.002 Å |
| α | 83.01 ± 0.002° |
| β | 76.737 ± 0.002° |
| γ | 73.831 ± 0.002° |
| Cell volume | 1138.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2229636.cif 2229636.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229636.cif 2229636.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229636.cif 2229636.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229636.cif 2229636.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. | 2229636.cif 2229636.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229636.cif 2229636.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229636.cif 2229636.hkl |
| 19096 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229636 via cif-deposit CGI script. |
2229636.cif |
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