Information card for entry 4023893

Structure parameters

• Formula: C57 H68 F3 N O14
• Calculated formula: C57 H68 F3 N O14
• SMILES: FC(F)(F)C(=O)N(Cc1ccc(COC(=O)c2cc(cc(c2)C)C)cc1)CC(C)(C)COCc1ccc(cc1)C(=O)OC.O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cccc2
• Title of publication: Quantitative Active Transport in [2]Rotaxane Using a One-Shot Acylation Reaction toward the Linear Molecular Motor
• Authors of publication: Yoshimasa Makita; Nobuhiro Kihara; Toshikazu Takata
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9245 - 9250
• a: 22.36 ± 0.02 Å
• b: 11.045 ± 0.011 Å
• c: 23.24 ± 0.03 Å
• α: 90°
• β: 106.055 ± 0.011°
• γ: 90°
• Cell volume: 5516 ± 1.1 ų
• Cell temperature: 150.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No