Information card for entry 1551829

Structure parameters

• Formula: C124 H98 Cl4 F12 N10 O30 Zn2
• Calculated formula: C124 H98 Cl4 F12 N10 O30 Zn2
• SMILES: c12cc3cc4C[O]5Cc6ccc(cc6)COCCOCCOCc6ccc(cc6)C[O](C2)[Zn]25([n]5c(c6[n]2cc(C#Cc2ccc(C#Cc7cc8[n]9c(c7)C[O]7Cc%10ccc(cc%10)COCCOCCOCc%10ccc(cc%10)C[O](C8)[Zn]897([n]7c(c9[n]8cc(C#Cc8ccc(C#C3)cc8)cc9)ccc(c7)c3ccc(NC(=O)Nc7cc(C(F)(F)F)cc(c7)C(F)(F)F)cc3)[OH2])cc2)cc6)ccc(c5)c2ccc(NC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)([n]14)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 33.7737 ± 0.0007 Å
• b: 19.1957 ± 0.0005 Å
• c: 37.7788 ± 0.0007 Å
• α: 90°
• β: 101.142 ± 0.002°
• γ: 90°
• Cell volume: 24030.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No