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Information card for entry 1557027
Preview
| Coordinates | 1557027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H30 Al3 Ba F89 O9 |
|---|---|
| Calculated formula | C66 H30 Al3 Ba F89 O9 |
| SMILES | c12c(cccc1)[F][Ba]134([F]2)([F]c2c(cccc2)F)([F]c2c(cccc2)[F]1)[O](C(C(F)(F)F)(C(F)(F)F)C([F]3)(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)[F]4.c1(c(c(c(c(c1C)C)C)C)C)C.O(C(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)[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 | 28.173 ± 0.003 Å |
| b | 16.4313 ± 0.0017 Å |
| c | 20.453 ± 0.002 Å |
| α | 90° |
| β | 90.107 ± 0.004° |
| γ | 90° |
| Cell volume | 9468.1 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| 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. |
1557027.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. |
1557027.cif |
| 246795 | 2020-01-14 | cif/ Adding structures of 1557027, 1557028, 1557029, 1557030, 1557031, 1557032, 1557033, 1557034 via cif-deposit CGI script. |
1557027.cif |
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Users of the data should acknowledge the original authors of the
structural data.