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Information card for entry 4117951
Preview
| Coordinates | 4117951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2c |
|---|---|
| Formula | C188 H216 Mo N36 O23 Zn4 |
| Calculated formula | C188 H216 Mo N36 O23 Zn4 |
| SMILES | [Mo](=O)(=O)([O-])[O-].[Zn]12345[n]6ccc(cc6c6[n]1cc(cc6)CNC(=O)NCc1ccc6[n]([Zn]789([n]%10ccc(cc%10c%10[n]7cc(cc%10)CNC(=O)NCc7ccc%10[n]([Zn]%11%12([n]%13ccc(cc%13c%13[n]%11cc(cc%13)CNC(=O)NCc%11ccc%13[n]([Zn]%14%15([n]%16ccc(cc%16c%16[n]%14cc(cc%16)CNC(=O)NCc%14ccc([n]9c%14)c9[n]8ccc(c9)C(C)(C)C)C(C)(C)C)([n]8ccc(cc%138)C(C)(C)C)[n]8ccc(cc8c8[n]%15cc(cc8)CNC(=O)NCc8ccc([n]3c8)c3[n]2ccc(c3)C(C)(C)C)C(C)(C)C)c%11)C(C)(C)C)([n]2ccc(cc2c2[n]%12cc(cc2)CNC(=O)NCc2ccc([n]5c2)c2[n]4ccc(c2)C(C)(C)C)C(C)(C)C)[n]2ccc(cc%102)C(C)(C)C)c7)C(C)(C)C)[n]2ccc(cc62)C(C)(C)C)c1)C(C)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=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 | 19.6334 ± 0.0013 Å |
| b | 38.328 ± 0.003 Å |
| c | 35.902 ± 0.002 Å |
| α | 90° |
| β | 99.977 ± 0.002° |
| γ | 90° |
| Cell volume | 26608 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1398 |
| Residual factor for significantly intense reflections | 0.1004 |
| Weighted residual factors for significantly intense reflections | 0.2753 |
| Weighted residual factors for all reflections included in the refinement | 0.2998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| 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. |
4117951.cif |
| 75094 | 2013-03-07 | cif/ Adding structures of 4117951 via cif-deposit CGI script. |
4117951.cif |
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Users of the data should acknowledge the original authors of the
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