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Information card for entry 4129964
Preview
| Coordinates | 4129964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C180 H150 N71 O30 Pd6 |
|---|---|
| Calculated formula | C180 H150 N71 O30 Pd6 |
| SMILES | [n]12cccc(c1)c1nc(c3ccc[n](c3)[Pd]34[n]5cccc(c6[nH]nc(c7ccc[n](c7)[Pd]72[n]2ccc(cc2)NC(=O)Nc2ccc(cc2)NC(=O)Nc2cc[n](cc2)[Pd]28[n]9cccc(c%10[nH]nc(c%11ccc[n](c%11)[Pd]([n]%11cccc(c%11)c%11[nH]nc(c%12ccc[n]2c%12)n%11)([n]2ccc(cc2)NC(=O)Nc2ccc(cc2)NC(=O)Nc2cc[n](cc2)[Pd]2([n]%11ccc(cc%11)NC(=O)Nc%11ccc(cc%11)NC(=O)Nc%11cc[n]4cc%11)[n]4cccc(c4)c4[nH]nc(c%11ccc[n](c%11)[Pd]([n]%11ccc(cc%11)NC(=O)Nc%11ccc(cc%11)NC(=O)Nc%11cc[n]8cc%11)([n]8ccc(cc8)NC(=O)Nc8ccc(cc8)NC(=O)Nc8cc[n]7cc8)[n]7cccc(c8nc(c%11ccc[n]2c%11)n[nH]8)c7)n4)[n]2ccc(cc2)NC(=O)Nc2ccc(cc2)NC(=O)Nc2cc[n]3cc2)n%10)c9)n6)c5)n[nH]1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O=N(=O)[O-].O |
| Title of publication | Urea-Functionalized Self-Assembled Molecular Prism for Heterogeneous Catalysis in Water. |
| Authors of publication | Howlader, Prodip; Das, Paramita; Zangrando, Ennio; Mukherjee, Partha Sarathi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 5 |
| Pages of publication | 1668 - 1676 |
| a | 25.425 ± 0.005 Å |
| b | 31.58 ± 0.006 Å |
| c | 47.448 ± 0.01 Å |
| α | 90° |
| β | 102.06 ± 0.03° |
| γ | 90° |
| Cell volume | 37256 ± 14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1038 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.2272 |
| Weighted residual factors for all reflections included in the refinement | 0.2459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240576 (current) | 2019-11-25 | cif/ Adding structures of 4129964 via cif-deposit CGI script. |
4129964.cif |
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