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Information card for entry 4334013
Preview
| Coordinates | 4334013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H42 Cu F6 N4 O7 S2 |
|---|---|
| Calculated formula | C44 H42 Cu F6 N4 O7 S2 |
| SMILES | C(F)(F)(F)S(=O)(=O)O[Cu]123[N]4(CC[NH]1CC[N]2(Cc1ccc2c5c1ccc1c5c(cc2)ccc1)CC[NH]3CC4)Cc1ccc2c3c1ccc1cccc(c31)cc2.C(F)(F)(F)S(=O)(=O)[O-].O |
| Title of publication | Argentivorous Molecules Bearing Two Aromatic Side-Arms: Ag±π and CH-π Interactions in the Solid State and in Solution |
| Authors of publication | Yoichi Habata; Aya Taniguchi; Mari Ikeda; Takao Hiraoka; Noriko Matsuyama; Sakiko Otsuka; Shunsuke Kuwahara |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 2542 - 2549 |
| a | 12.9581 ± 0.0008 Å |
| b | 16.6195 ± 0.001 Å |
| c | 20.052 ± 0.0011 Å |
| α | 90° |
| β | 108.536 ± 0.002° |
| γ | 90° |
| Cell volume | 4094.3 ± 0.4 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 7 |
| 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 | 0.0979 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4334013.cif |
| 179443 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/40. |
4334013.cif |
| 99823 | 2014-02-03 | cif/ Adding structures of 4334013 via cif-deposit CGI script. |
4334013.cif |
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