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Information card for entry 7159351
Preview
Coordinates | 7159351.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H58 O12 S4 |
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Calculated formula | C45.0008 H58.0018 O12.0002 S4.0002 |
Title of publication | Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes - stereomutation of sulfoxide groups. |
Authors of publication | Broftová, N; Landovský, T; Dvořáková, H; Eigner, V.; Krupička, M; Lhoták, P |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2023 |
Journal volume | 21 |
Journal issue | 22 |
Pages of publication | 4620 - 4630 |
a | 15.1655 ± 0.0005 Å |
b | 10.6137 ± 0.0004 Å |
c | 30.1233 ± 0.001 Å |
α | 90° |
β | 100.943 ± 0.0017° |
γ | 90° |
Cell volume | 4760.5 ± 0.3 Å3 |
Cell temperature | 180 K |
Ambient diffraction temperature | 180 K |
Ambient diffracton pressure | 101 kPa |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0575 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for all reflections | 0.1345 |
Weighted residual factors for significantly intense reflections | 0.1269 |
Weighted residual factors for all reflections included in the refinement | 0.1345 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9864 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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