Information card for entry 1551827

Structure parameters

• Formula: C55.5 H49.5 F6 N6 O6
• Calculated formula: C55.5 H49.5 F6 N6 O6
• SMILES: c12cc(cc(COCc3ccc(cc3)COCCOCCOCc3ccc(cc3)COC2)n1)c1ccc(nc1)c1ncc(cc1)c1ccc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1.CC#N.c1ccccc1
• Title of publication: Mechanically interlocked daisy-chain-like structures as multidimensional molecular muscles
• Authors of publication: Jia-Cheng Chang; Shin-Han Tseng; Chien-Chen Lai; Yi-Hung Liu; Shie-Ming Peng; Sheng-Hsien Chiu
• Journal of publication: Nature Chemistry
• Year of publication: 2017
• Journal volume: 9
• Pages of publication: 128 - 134
• a: 19.6706 ± 0.0005 Å
• b: 22.8014 ± 0.0005 Å
• c: 25.4507 ± 0.0005 Å
• α: 99.269 ± 0.002°
• β: 107.063 ± 0.002°
• γ: 106.023 ± 0.002°
• Cell volume: 10118.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1903
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No