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Information card for entry 1557032
Preview
| Coordinates | 1557032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H34 Al4 Ca F118 O12 |
|---|---|
| Calculated formula | C84 H34 Al4 Ca F118 O12 |
| SMILES | [c]12([c]3([c]4([c]5([c]6([c]1(C)[Ca]1723456([F]c2c(cccc2)[F]1)([F]c1c(cccc1)[F]7)([F]c1c(cccc1)F)[F]c1c(cccc1)F)C)C)C)C)C.[F]([Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[F]([Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F |
| Title of publication | Soft interactions with hard Lewis acids: generation of mono- and dicationic alkaline-earth metal arene-complexes by direct oxidation. |
| Authors of publication | Schorpp, Marcel; Krossing, Ingo |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 2068 - 2076 |
| a | 13.9542 ± 0.0007 Å |
| b | 20.3286 ± 0.0011 Å |
| c | 22.9128 ± 0.0012 Å |
| α | 80.085 ± 0.002° |
| β | 84.743 ± 0.002° |
| γ | 80.239 ± 0.002° |
| Cell volume | 6296.8 ± 0.6 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250221 (current) | 2020-04-05 | cif/ Updating files of 1557027, 1557028, 1557029, 1557030, 1557031, 1557032, 1557033, 1557034 Original log message: Adding full bibliography for 1557027--1557034.cif. |
1557032.cif |
| 248874 | 2020-03-05 | cif/ Updating files of 1557027, 1557028, 1557029, 1557030, 1557031, 1557032, 1557033, 1557034 Original log message: Adding full bibliography for 1557027--1557034.cif. |
1557032.cif |
| 246795 | 2020-01-14 | cif/ Adding structures of 1557027, 1557028, 1557029, 1557030, 1557031, 1557032, 1557033, 1557034 via cif-deposit CGI script. |
1557032.cif |
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Users of the data should acknowledge the original authors of the
structural data.