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Information card for entry 7156122
Preview
Coordinates | 7156122.cif |
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Original paper (by DOI) | HTML |
Formula | C59 H64 N4 O12 |
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Calculated formula | C59 H64 N4 O12 |
SMILES | O1c2c3cc(Oc4nc(OCCCCCCCCOc5nc1cnc5)cnc4)c(c2)Cc1cc(OC)c(Cc2cc(OC)c(cc2OC)Cc2c(OC)cc(c(OC)c2)Cc2cc(OC)c(C3)cc2OC)cc1OC |
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 | 11.5406 ± 0.0001 Å |
b | 19.4516 ± 0.0002 Å |
c | 23.9649 ± 0.0002 Å |
α | 90° |
β | 101.455 ± 0.001° |
γ | 90° |
Cell volume | 5272.56 ± 0.09 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
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 | 0.0522 |
Residual factor for significantly intense reflections | 0.0436 |
Weighted residual factors for significantly intense reflections | 0.1176 |
Weighted residual factors for all reflections included in the refinement | 0.1226 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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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