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Information card for entry 4128554
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4128554.cif |
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Original paper (by DOI) | HTML |
Formula | C59 H76 Cl2 O10 |
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Calculated formula | C59 H76 Cl2 O10 |
SMILES | ClC/C=C/CCl.O(c1c2cc(OCC)c(c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC |
Title of publication | <i>Cis</i>-<i>Trans</i> Selectivity of Haloalkene Isomers in Nonporous Adaptive Pillararene Crystals. |
Authors of publication | Zhou, Yujuan; Jie, Kecheng; Zhao, Run; Huang, Feihe |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 30 |
Pages of publication | 11847 - 11851 |
a | 43.026 ± 0.002 Å |
b | 15.8064 ± 0.0008 Å |
c | 16.2928 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 11080.5 ± 0.9 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.1004 |
Residual factor for significantly intense reflections | 0.068 |
Weighted residual factors for significantly intense reflections | 0.1667 |
Weighted residual factors for all reflections included in the refinement | 0.1902 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4128554.html
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Users of the data should acknowledge the original authors of the
structural data.