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Information card for entry 4349026
Preview
| Coordinates | 4349026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-Ni |
|---|---|
| Formula | C144 H144 N4 Ni8 O42 S8 |
| Calculated formula | C144 H140 N4 Ni8 O42 S8 |
| SMILES | c12[O]3[Ni]4567[O]89[Ni]%10%11%12%13[O]5c5c%14S(=[O]%10)(=O)c%10c%15[O]%11[Ni]%11%16%178[O]=S(=O)(c%15cc(c%10)C(C)(C)C)c8c%10[O]%11[Ni]%1139([O]=S(c2cc(cc1S(=[O]4)(c5cc(c%14)C(C)(C)C)=O)C(C)(C)C)(c%10cc(c8)C(C)(C)C)=O)[O]=C(c1ccc(CNCc2ccc(C3=[O][Ni]4589OC(c%10ccc(cc%10)CNCc%10ccc(C(=[O]%13)O%16)cc%10)=[O][Ni]%10%13%14%15OC(c%16ccc(CNCc%18ccc(C(=[O]6)O%12)cc%18)cc%16)=[O][Ni]6%12%16%18[O]4%10[Ni]4%10([O]9c9c%19S(=[O]4)(=O)c4c([O]6%10)c(S(=[O]%12)(c6c(c(S(c%10c(c(cc(c%10)C(C)(C)C)S(=[O]8)(=O)c9cc(c%19)C(C)(C)C)[O]5%13)(=[O]%15)=O)cc(c6)C(C)(C)C)[O]%14%16)=O)cc(c4)C(C)(C)C)(O3)[O]=C(c3ccc(cc3)CNCc3ccc(cc3)C(O7)=[O]%11)O%18)cc2)cc1)O%17 |
| Title of publication | Designing structurally tunable and functionally versatile synthetic supercontainers |
| Authors of publication | Dai, Feng-Rong; Qiao, Yupu; Wang, Zhenqiang |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 243 |
| a | 12.968 ± 0.002 Å |
| b | 13.91 ± 0.003 Å |
| c | 27.919 ± 0.005 Å |
| α | 79.284 ± 0.002° |
| β | 83.244 ± 0.002° |
| γ | 67.342 ± 0.002° |
| Cell volume | 4560.5 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 233549 (current) | 2019-11-23 | cif/ Adding structures of 4349024, 4349025, 4349026 via cif-deposit CGI script. |
4349026.cif |
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Users of the data should acknowledge the original authors of the
structural data.