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Information card for entry 2229486
Preview
| Coordinates | 2229486.cif |
|---|---|
| Structure factors | 2229486.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3- <i>d</i>]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate] |
|---|---|
| Formula | C56 H56 Cu N10 O18 |
| Calculated formula | C56 H56 Cu N10 O18 |
| SMILES | [O-]C(=O)c1ccc(Oc2ccc(cc2)C(=O)O)cc1.[Cu]12(OC(=O)c3c(c4cnc(N5CC[NH2+]CC5)nc4n(c3)CC)=[O]1)OC(=O)c1c(c3cnc(N4CC[NH2+]CC4)nc3n(c1)CC)=[O]2.O.O=C([O-])c1ccc(Oc2ccc(cc2)C(=O)O)cc1.O |
| Title of publication | Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate] |
| Authors of publication | Sun, Dian-Zhen; Zhang, Guang-Ju; Chen, Hai-Yan; He, Jiang-Hong; Yan, Shi-Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m388 |
| a | 8.611 ± 0.008 Å |
| b | 12.555 ± 0.012 Å |
| c | 13.436 ± 0.012 Å |
| α | 76.222 ± 0.01° |
| β | 73.299 ± 0.01° |
| γ | 81.015 ± 0.01° |
| Cell volume | 1345 ± 2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181215 (current) | 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 2/22/94. |
2229486.cif 2229486.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. |
2229486.cif 2229486.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229486.cif 2229486.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. | 2229486.cif 2229486.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229486.cif 2229486.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229486.cif 2229486.hkl |
| 17544 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229486 via cif-deposit CGI script. |
2229486.cif |
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