Information card for entry 4037876

Structure parameters

• Formula: C52 H74 O6
• 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 ų
• 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