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Information card for entry 7218179
Preview
| Coordinates | 7218179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrafluoro-1,4-diiodobenzene bis(N-(4-acetophenyl)-2-oxy-1-naphthaldiminato)-copper(ii) |
|---|---|
| Formula | C44 H28 Cu F4 I2 N2 O4 |
| Calculated formula | C44 H28 Cu F4 I2 N2 O4 |
| SMILES | c12ccc3ccccc3c1C=[N](c1ccc(cc1)C(=O)C)[Cu]1(O2)[N](=Cc2c(ccc3ccccc23)O1)c1ccc(cc1)C(=O)C.Fc1c(I)c(F)c(F)c(I)c1F |
| Title of publication | Synthesis of an extended halogen-bonded metal–organic structure in a one-pot mechanochemical reaction that combines covalent bonding, coordination chemistry and supramolecular synthesis |
| Authors of publication | Cinčić, Dominik; Friščić, Tomislav |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 44 |
| Pages of publication | 10169 |
| a | 8.093 ± 0.005 Å |
| b | 9.502 ± 0.005 Å |
| c | 12.751 ± 0.005 Å |
| α | 82.472 ± 0.005° |
| β | 82.927 ± 0.005° |
| γ | 86.586 ± 0.005° |
| Cell volume | 963.8 ± 0.9 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218179.cif |
| 180512 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81. |
7218179.cif |
| 126353 | 2014-11-06 | cif/ Updating files of 7218179 Original log message: Adding full bibliography for 7218179.cif. |
7218179.cif |
| 124084 | 2014-09-23 | cif/ Adding structures of 7218179 via cif-deposit CGI script. |
7218179.cif |
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