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Information card for entry 4120444
Preview
| Coordinates | 4120444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H16 Cu N6 O2 |
|---|---|
| Calculated formula | C30 H16 Cu N6 O2 |
| SMILES | C(#N)C(=C1C=CC(=C(C#N)C#N)C=C1)C#N.[Cu]12([n]3c4c(O2)cccc4ccc3)[n]2c3c(O1)cccc3ccc2 |
| Title of publication | Oriented Single-Crystal-to-Single-Crystal Phase Transition with Dramatic Changes in the Dimensions of Crystals. |
| Authors of publication | Liu, Guangfeng; Liu, Jie; Liu, Yang; Tao, Xutang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 2 |
| Pages of publication | 590 - 593 |
| a | 7.9746 ± 0.0011 Å |
| b | 8.2474 ± 0.0011 Å |
| c | 9.7454 ± 0.0013 Å |
| α | 77.428 ± 0.001° |
| β | 73.156 ± 0.001° |
| γ | 77.796 ± 0.001° |
| Cell volume | 591.15 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0231 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120444.cif |
| 178981 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04. |
4120444.cif |
| 106487 | 2014-03-15 | cif/ Adding structures of 4120440, 4120441, 4120442, 4120443, 4120444, 4120445, 4120446, 4120447 via cif-deposit CGI script. |
4120444.cif |
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Users of the data should acknowledge the original authors of the
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