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Information card for entry 7156119
Preview
Coordinates | 7156119.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H68 N6 O12 |
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Calculated formula | C63 H68 N6 O12 |
SMILES | O(c1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc3Oc4nc(OCCCCCCOc5nc(Oc1cc3C2)cnc5)cnc4)C.N#CCCCCC#N |
Title of publication | Guest-regulated chirality switching of planar chiral pseudo[1]catenanes. |
Authors of publication | Yang, Ya-Fen; Hu, Wei-Bo; Shi, Lei; Li, Sheng-Gang; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 12 |
Pages of publication | 2028 - 2032 |
a | 20.9082 ± 0.0003 Å |
b | 23.7424 ± 0.0004 Å |
c | 23.9838 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 11905.8 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1236 |
Residual factor for significantly intense reflections | 0.1012 |
Weighted residual factors for significantly intense reflections | 0.3309 |
Weighted residual factors for all reflections included in the refinement | 0.3593 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.436 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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