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Information card for entry 7024941
Preview
| Coordinates | 7024941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Cu2(C44H56O2N4)2(NO3))NO3(PF6)2 |
|---|---|
| Chemical name | [Cu2(C44H56O2N4)2(NO3)]NO3[PF6]2 |
| Formula | C88 H116 Cu2 F18 N10 O10 P3 |
| Calculated formula | C88 H116 Cu2 F18 N10 O10 P3 |
| SMILES | c1(ccccc1)[N]1=Cc2c3O[Cu]41[N](c1ccccc1)=Cc1cc(C(C)(C)C)cc(c1O4)C[NH+](C)CCCCCC[NH+](Cc1cc(cc4C=[N](c5ccccc5)[Cu]5(Oc14)[N](c1ccccc1)=Cc1cc(C(C)(C)C)cc(c1O5)C[NH+](C)CCCCCC[NH+](Cc3cc(c2)C(C)(C)C)C)C(C)(C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(=O)(=O)[O-].N(=O)(=O)[O-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Zwitterionic dicopper helicates: anion encapsulation and binding studies. |
| Authors of publication | Wenzel, Marco; Bruere, Sam R.; Knapp, Quintin W.; Tasker, Peter A.; Plieger, Paul G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 11 |
| Pages of publication | 2936 - 2941 |
| a | 20.4935 ± 0.0004 Å |
| b | 24.4709 ± 0.0004 Å |
| c | 38.6274 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 19371.4 ± 0.6 Å3 |
| Cell temperature | 159 ± 2 K |
| Ambient diffraction temperature | 159 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 73 |
| Hermann-Mauguin space group symbol | I b c a |
| Hall space group symbol | -I 2b 2c |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1742 |
| Weighted residual factors for all reflections included in the refinement | 0.1868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179954 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/49. |
7024941.cif |
| 92755 | 2014-01-12 | cif/ Adding structures of 7024939, 7024940, 7024941 via cif-deposit CGI script. |
7024941.cif |
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Users of the data should acknowledge the original authors of the
structural data.