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Information card for entry 4517435
Preview
Coordinates | 4517435.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C94 H88 B Br2 Co F24 N6 O8 S2 |
---|---|
Calculated formula | C94 H88 B Br2 Co F24 N6 O8 S2 |
SMILES | Br[C@@H]1[C@H]2[C@@]([C@@](C1=O)(CC2)C)(CS(=O)(=O)[O-])C.Br[C@@H]1[C@H]2[C@]([C@@](C1=O)(CC2)C)(C)CS(=O)(=O)[O-].[Co]123([NH2][C@@H](c4ccccc4)[C@@H]([NH2]1)c1ccccc1)([NH2][C@@H](c1ccccc1)[C@@H]([NH2]2)c1ccccc1)[NH2][C@@H](c1ccccc1)[C@@H]([NH2]3)c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
Title of publication | Chiral Tricationic Tris(1,2-diphenylethylenediamine) Cobalt(III) Hydrogen Bond Donor Catalysts with Defined Carbon/Metal Configurations; Matched/Mismatched Effects upon Enantioselectivities with Enantiomeric Chiral Counter Anions |
Authors of publication | Kabes, Connor Q.; Maximuck, William J.; Ghosh, Subrata K.; Kumar, Anil; Bhuvanesh, Nattamai; Gladysz, John A. |
Journal of publication | ACS Catalysis |
Year of publication | 2020 |
Pages of publication | 3249 - 3263 |
a | 18.4403 ± 0.0012 Å |
b | 25.068 ± 0.0017 Å |
c | 25.5947 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 11831.4 ± 1.4 Å3 |
Cell temperature | 110.15 K |
Ambient diffraction temperature | 110.15 K |
Number of distinct elements | 9 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0777 |
Residual factor for significantly intense reflections | 0.0572 |
Weighted residual factors for significantly intense reflections | 0.1477 |
Weighted residual factors for all reflections included in the refinement | 0.1593 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.8857 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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