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Information card for entry 4327310
Preview
| Coordinates | 4327310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O) |
|---|---|
| Chemical name | [(1,3,5-Tris[2'-((pyrazol-1-yl)methyl) phenyl]benzene)silver(I)](trifluoromethanesulfonate) ^.^ 0.5 acetone ^.^ 0.5 diethylether |
| Formula | C37 H30 Ag F3 N6 O3 S |
| Calculated formula | C37 H30 Ag F3 N6 O3 S |
| SMILES | [Ag]12[n]3n(Cc4c(c5cc(cc(c5)c5c(cccc5)Cn5[n]2ccc5)c2c(cccc2)Cn2[n]1ccc2)cccc4)ccc3.FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | A Tris(pyrazolyl) η6-Arene Ligand That Selects Cu(I) over Cu(II) |
| Authors of publication | Robert T. Stibrany; Chengmin Zhang; Thomas J. Emge; Harvey J. Schugar; Joseph A. Potenza; Spencer Knapp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Pages of publication | 9713 - 9720 |
| a | 13.1505 ± 0.0004 Å |
| b | 13.1505 ± 0.0004 Å |
| c | 44.152 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6612.5 ± 0.5 Å3 |
| Cell temperature | 223 ± 1 K |
| Ambient diffraction temperature | 223 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.1634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327310.cif |
| 179376 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/73. |
4327310.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327310.cif |
| 61026 | 2012-06-20 | cif/ Adding structures of 4327310 via cif-deposit CGI script. |
4327310.cif |
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