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Information card for entry 4036322
Preview
| Coordinates | 4036322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C136 H228 Br2 N50 O55 |
|---|---|
| Calculated formula | C136 H166 Br N50 O50 |
| SMILES | [Br-].[n+]1(CCC)ccc(cc1)c1cc[n+](cc1)CCC.O=C1N2C34N5CN6C78N(C(=O)N9C7(N(CN7C%10%11N(C(=O)N%12CN%13C%14%15N(CN(C7=O)C%11%12CCCC%10)C(=O)N7CN%10C(=O)N%11C%12%16N(C(=O)N(CN(C%13=O)C%157CCCC%14)C%10%16CCCC%12)CN7C(=O)N%10CN1C4(N(C5=O)CN1C(=O)N(C47CCCCC%1014)C%11)CCCC3)C9)C6=O)CCCC8)C2.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C89N%10C(=O)N%11C8(N(CN8C%12%13N(C(=O)N%14CN%15C(=O)N%16CN%17C%18(N1CN1C(=O)N(CN(C%12%14CCCC%13)C8=O)C8%15C%161CCCC8)CCCCC2%18N(C%17=O)CN1C(=O)N(CN2C(=O)N(C86CCCCC528)C%10)C24CCCCC312)C%11)C7=O)CCCC9.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | The Binding Interactions between Cyclohexanocucurbit[6]uril and Alkyl Viologens Give Rise to a Range of Diverse Structures in the Solid and the Solution Phases. |
| Authors of publication | Lin, Rui-Lian; Li, Jia-Qing; Liu, Jing-Xin; Kaifer, Angel E. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 10505 - 10511 |
| a | 19.034 ± 0.007 Å |
| b | 19.358 ± 0.01 Å |
| c | 27.771 ± 0.01 Å |
| α | 73.896 ± 0.018° |
| β | 71.58 ± 0.012° |
| γ | 60.691 ± 0.011° |
| Cell volume | 8372 ± 6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1313 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.19 |
| 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 |
|---|---|---|---|
| 234544 (current) | 2019-11-23 | cif/ Adding structures of 4036322 via cif-deposit CGI script. |
4036322.cif |
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Users of the data should acknowledge the original authors of the
structural data.