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Information card for entry 7126957
Preview
| Coordinates | 7126957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C132 H158 Cl6 N4 O28 |
|---|---|
| Calculated formula | C132 H158 Cl6 N4 O28 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O(c1cc2Cc3c4Oc5cc(Oc6c7cc(Oc8c(N(=O)=O)cc(N(=O)=O)c(Oc(c(Cc9c(OCCC)cc(Cc%10c(OCCC)cc(Cc%11c(OCCC)cc(Cc1cc2OCCC)c(OCCC)c%11)c(OCCC)c%10)c(OCCC)c9)c4)c3)c8)c(c6)Cc1c(OCCC)cc(c(OCCC)c1)Cc1c(OCCC)cc(c(OCCC)c1)Cc1c(OCCC)cc(c(OCCC)c1)Cc1c(OCCC)cc(c(OCCC)c1)C7)c(N(=O)=O)cc5N(=O)=O)CCC |
| Title of publication | Oxacalix[4]arene-bridged pillar[5]arene dimers: syntheses, planar chirality and construction of chiral rotaxanes. |
| Authors of publication | Wan, Kang; Gao, Shi-Chang; Fang, Xu; Xu, Meng-Yu; Yang, Yong; Xue, Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 70 |
| Pages of publication | 10155 - 10158 |
| a | 14.4932 ± 0.0011 Å |
| b | 21.9303 ± 0.0016 Å |
| c | 24.2711 ± 0.0018 Å |
| α | 85.199 ± 0.002° |
| β | 74.81 ± 0.002° |
| γ | 83.34 ± 0.002° |
| Cell volume | 7383.1 ± 1 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 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 | 0.1366 |
| Residual factor for significantly intense reflections | 0.0898 |
| Weighted residual factors for significantly intense reflections | 0.2653 |
| Weighted residual factors for all reflections included in the refinement | 0.301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126957.cif |
| 255939 | 2020-09-06 | cif/ Updating files of 7126956, 7126957 Original log message: Adding full bibliography for 7126956--7126957.cif. |
7126957.cif |
| 254489 | 2020-07-23 | cif/ Adding structures of 7126956, 7126957 via cif-deposit CGI script. |
7126957.cif |
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