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Information card for entry 7201076
Preview
| Coordinates | 7201076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H60 Cu2 N4 O12 S4 |
|---|---|
| Calculated formula | C56 H60 Cu2 N4 O12 S4 |
| SMILES | N(C=[O][Cu]1234[O]=C5O[Cu]64([O]=C(c4ccccc4SCc4ccccc4CSc4ccccc4C(=[O]3)O6)O2)([O]=C(c2ccccc2SCc2ccccc2CSc2ccccc52)O1)[O]=CN(C)C)(C)C.O=CN(C)C.N(C=O)(C)C |
| Title of publication | Construction of copper metal–organic systems based on paddlewheel SBU through altering the substituent positions of new flexible carboxylate ligands |
| Authors of publication | Dai, Fangna; He, Haiyan; Gao, Dongliang; Ye, Fei; Qiu, Xiaoliang; Sun, Daofeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2516 |
| a | 10.4913 ± 0.0009 Å |
| b | 11.0159 ± 0.0009 Å |
| c | 12.4366 ± 0.001 Å |
| α | 89.118 ± 0.001° |
| β | 89.041 ± 0.001° |
| γ | 79.857 ± 0.001° |
| Cell volume | 1414.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201076.cif |
| 180341 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/10. |
7201076.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201076.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201076.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201076.cif |
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