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Information card for entry 4037876
Preview
Coordinates | 4037876.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H74 O6 |
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Calculated formula | C51 H71 O6 |
SMILES | Oc1c2cc(O)c(c1)C(=O)Oc1c3CCCCCCCCCCCCc4c(OC2=O)c(cc(c4)C(C)C)CCCCCCCCCCCCc1cc(c3)C(C)(C)C |
Title of publication | A covalent and modular synthesis of homo and hetero [n]rotaxanes. |
Authors of publication | Cornelissen, Milo D.; Pilon, Simone; Steemers, Luuk; Wanner, Martin J.; Frölke, Steven; Zuidinga, Ed; Jorgensen, Steen Ingemann; van der Vlugt, Jarl Ivar; van Maarseveen, Jan H. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 15.8429 ± 0.0016 Å |
b | 15.1141 ± 0.0015 Å |
c | 9.6013 ± 0.001 Å |
α | 90° |
β | 95.301 ± 0.003° |
γ | 90° |
Cell volume | 2289.2 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.2594 |
Residual factor for significantly intense reflections | 0.1643 |
Weighted residual factors for significantly intense reflections | 0.2888 |
Weighted residual factors for all reflections included in the refinement | 0.3261 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.639 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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