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Information card for entry 4117952
Preview
| Coordinates | 4117952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1a |
|---|---|
| Formula | C138 H120 N36 Ni4 O10 S |
| Calculated formula | C138 H120 N36 Ni4 O10 S |
| SMILES | c1cccc2[n]1[Ni]1345[n]6ccccc6c6ccc(c[n]46)CNC(=O)NCc4ccc6[n](c4)[Ni]478([n]9ccccc69)[n]6ccccc6c6[n]4cc(cc6)CNC(=O)NCc4ccc6c9cccc[n]9[Ni]9%10([n]%11c(c%12[n]9cccc%12)ccc(c%11)CNC(=O)NCc9ccc(c%11cccc[n]1%11)[n]5c9)([n]1ccccc1c1[n]%10cc(cc1)CNC(=O)NCc1ccc5c9cccc[n]9[Ni]9%10([n]%11c(c%12[n]9cccc%12)ccc(c%11)CNC(=O)NCc9ccc2[n]3c9)([n]2ccccc2c2[n]%10cc(cc2)CNC(=O)NCc2ccc(c3cccc[n]73)[n]8c2)[n]5c1)[n]6c4.[O-]S(=O)(=O)[O-] |
| Title of publication | Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly and Selective Guest Exchange in Aqueous Solutions |
| Authors of publication | Radu Custelcean; Peter V. Bonnesen; Nathan C. Duncan; Xiaohua Zhang; Lori A. Watson; Gary Van Berkel; Whitney B. Parson; Benjamin P. Hay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 8525 - 8534 |
| a | 27.4685 ± 0.0019 Å |
| b | 27.4685 ± 0.0019 Å |
| c | 19.581 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 12795 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178950 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79. |
4117952.cif |
| 75095 | 2013-03-07 | cif/ Adding structures of 4117952 via cif-deposit CGI script. |
4117952.cif |
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