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Information card for entry 7157703
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Coordinates | 7157703.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis(PF1022A)-tris(Potassium thiocianate) |
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Formula | C118 H198 K3 N11 O36 S3 |
Calculated formula | C118 H198 K3 N11 O36 S3 |
Title of publication | Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability. |
Authors of publication | Stadelmann, Thomas; Subramanian, Govindan; Menon, Sanjay; Townsend, Chad E.; Lokey, R. Scott; Ebert, Marc-Olivier; Riniker, Sereina |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2020 |
Journal volume | 18 |
Journal issue | 36 |
Pages of publication | 7110 - 7126 |
a | 14.9008 ± 0.0001 Å |
b | 15.8307 ± 0.0001 Å |
c | 16.8469 ± 0.0001 Å |
α | 111.244 ± 0.001° |
β | 101.429 ± 0.001° |
γ | 100.095 ± 0.001° |
Cell volume | 3495.22 ± 0.06 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0533 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.1423 |
Weighted residual factors for all reflections included in the refinement | 0.1453 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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