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Information card for entry 7234854
Preview
| Coordinates | 7234854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C200 H286 Cl Er2 N16 Na O102 S16 |
|---|---|
| Calculated formula | C200 H284 Cl Er2 N16 Na O102 S16 |
| SMILES | [n+]1(CCCC)cn(Cc2c(cccc2)Cn2cc[n+](CCCC)c2)cc1.Oc1c2cc(cc1Cc1cc(cc(Cc3cc(cc(Cc4cc(cc(c4O)C2)S(=O)(=O)[O-])c3O)S(=O)(=O)[O-])c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].S(=O)(=O)(c1cc2c(c(Cc3c(c(Cc4c(c(cc(S(=O)(=O)[O-])c4)Cc4cc(cc(c4O)C2)S(=O)(=O)[O-])O)cc(S(O[Er]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(=O)=O)c3)O)c1)O)[O-].[Cl-].[Na+].c1(c(cccc1)Cn1c[n+](cc1)CCCC)C[n+]1cn(cc1)CCCC.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene |
| Authors of publication | Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 1 |
| Pages of publication | 52 - 60 |
| a | 16.9848 ± 0.0003 Å |
| b | 17.2326 ± 0.0003 Å |
| c | 23.7694 ± 0.0004 Å |
| α | 98.35 ± 0.001° |
| β | 103.459 ± 0.001° |
| γ | 116.03 ± 0.002° |
| Cell volume | 5831.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257434 (current) | 2020-10-06 | cif/ Updating files of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 Original log message: Adding full bibliography for 7234849--7234857.cif. |
7234854.cif |
| 247654 | 2020-02-04 | cif/ Updating files of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 Original log message: Adding full bibliography for 7234849--7234857.cif. |
7234854.cif |
| 220524 | 2019-10-30 | cif/ Adding structures of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 via cif-deposit CGI script. |
7234854.cif |
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Users of the data should acknowledge the original authors of the
structural data.