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Information card for entry 4316014
Preview
| Coordinates | 4316014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H28 Cu2 O16 |
|---|---|
| Calculated formula | C36 H28 Cu2 O16 |
| SMILES | [Cu]1234[O]=C(O[Cu]52([O]=C(O1)c1c(OC(=O)C)cccc1)([O]=C(O3)c1ccccc1OC(=O)C)OC(=[O]4)c1c(OC(=[O][Cu]2346[O]=C(O[Cu]3([O]=C(O2)c2c(OC(=[O]5)C)cccc2)([O]=C(O4)c2ccccc2OC(=O)C)OC(=[O]6)c2c(OC(=O)C)cccc2)c2ccccc2OC(=O)C)C)cccc1)c1ccccc1OC(=O)C |
| Title of publication | Experimental Electron Density Study of Tetrakis-μ-(acetylsalicylate)dicopper(II): a Polymeric Structure with Cu...Cu Short Contacts |
| Authors of publication | Nouzha Bouhmaida; Miguel A. Méndez-Rojas; Aarón Pérez-Benítez; Gabriel Merino Hernández; Bernard Fraisse; Nour Eddine Ghermani |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6443 - 6452 |
| a | 8.1606 ± 0.0003 Å |
| b | 10.3474 ± 0.0004 Å |
| c | 20.7708 ± 0.0005 Å |
| α | 90° |
| β | 98.152 ± 0.001° |
| γ | 90° |
| Cell volume | 1736.18 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0173 |
| Weighted residual factors for all reflections included in the refinement | 0.0157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.727 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4316014.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316014.cif |
| 35915 | 2012-02-29 | cif/4 Fixing formula and Z values for several entries. Also some obviously aberrant coordinates in 4321024.cif have been fixed by changing their sign which results in a logical chemical connectivity. |
4316014.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316014.cif |
| 9186 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316014 via cif-deposit CGI script. |
4316014.cif |
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