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Information card for entry 4342391
Preview
| Coordinates | 4342391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H33 Cu F12 N5 P2 |
|---|---|
| Calculated formula | C19 H33 Cu F12 N5 P2 |
| SMILES | [Cu]1234[n]5ccccc5C[N]51CCC[N]12CC[N]3(C)CCC[N]4(CC1)CC5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis, Structural Studies, and Oxidation Catalysis of the Late-First-Row-Transition-Metal Complexes of a 2-Pyridylmethyl Pendant-Armed Ethylene Cross-Bridged Cyclam. |
| Authors of publication | Jones, Donald G.; Wilson, Kevin R.; Cannon-Smith, Desiray J; Shircliff, Anthony D.; Zhang, Zhan; Chen, Zhuqi; Prior, Timothy J.; Yin, Guochuan; Hubin, Timothy J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 2221 |
| a | 10.5546 ± 0.0006 Å |
| b | 13.2043 ± 0.0011 Å |
| c | 18.6149 ± 0.001 Å |
| α | 90° |
| β | 98.149 ± 0.005° |
| γ | 90° |
| Cell volume | 2568.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0921 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4342391.cif |
| 179526 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/23. |
4342391.cif |
| 132846 | 2015-03-04 | cif/ Updating files of 4342387, 4342388, 4342389, 4342390, 4342391, 4342392, 4342393 Original log message: Adding full bibliography for 4342387--4342393.cif. |
4342391.cif |
| 131793 | 2015-02-13 | cif/ Adding structures of 4342387, 4342388, 4342389, 4342390, 4342391, 4342392, 4342393 via cif-deposit CGI script. |
4342391.cif |
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