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Information card for entry 2017734
Preview
| Coordinates | 2017734.cif |
|---|---|
| Structure factors | 2017734.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [μ~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2- carboxylatophenyl)oxamidato(3-)]bis(2,2'-diamino-4,4'- bithiazole)tetracopper(II) bis(2,4,6-trinitrophenolate) |
|---|---|
| Formula | C46 H36 Cu4 N20 O22 S4 |
| Calculated formula | C46 H36 Cu4 N20 O22 S4 |
| SMILES | C12c3c([N]4[Cu]5([N](=C6C=4O[Cu]4([n]7c(N)scc7c7[n]4c(N)sc7)([O]=C4c7c([N]8=C9C(=[N]%10[Cu]8([NH2]CC%10)O4)O[Cu]4([O]=2)([n]2c(N)scc2c2[n]4c(N)sc2)O9)cccc7)O6)CC[NH2]5)O1)cccc3.N(=O)(=O)c1cc(cc(c1[O-])N(=O)=O)N(=O)=O.N(=O)(=O)c1cc(cc(c1[O-])N(=O)=O)N(=O)=O |
| Title of publication | [μ~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2-carboxylatophenyl)oxamidato(3{-})]bis(2,2'-diamino-4,4'-bi-1,3-thiazole)tetracopper(II) bis(2,4,6-trinitrophenolate) |
| Authors of publication | Li, Xiao-Wen; Li, Yan-Tuan; Wu, Zhi-Yong; Jiang, Fu-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m218 - m221 |
| a | 10.5528 ± 0.0002 Å |
| b | 10.9391 ± 0.0002 Å |
| c | 13.1938 ± 0.0002 Å |
| α | 102.367 ± 0.001° |
| β | 98.134 ± 0.001° |
| γ | 105.059 ± 0.001° |
| Cell volume | 1404.91 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017734.cif 2017734.hkl |
| 180846 | 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. |
2017734.cif 2017734.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. |
2017734.cif 2017734.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017734.cif 2017734.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. | 2017734.cif 2017734.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017734.cif 2017734.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017734.cif 2017734.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017734.cif |
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