Information card for entry 1551828

Structure parameters

• Formula: C190 H147 Cl6 F18 N20 O44 Zn3
• Calculated formula: C190 H147 Cl6 F18 N20 O44 Zn3
• SMILES: FC(F)(F)c1cc(NC(=O)Nc2ccc(c3ccc4[n]([Zn]567([n]8cc(ccc48)c4ccc(C#Cc8cc9[n]%10c(c8)C[O]8Cc%11ccc(cc%11)COCCOCCOCc%11ccc(cc%11)C[O](C9)[Zn]9%108[n]8c(c%10ccc(c%11ccc(cc%11)NC(=O)Nc%11cc(C(F)(F)F)cc(C(F)(F)F)c%11)c[n]9%10)ccc(c8)c8ccc(cc8)C#Cc8cc9COCc%10ccc(COCCOCCOCc%11ccc(C[O]%12[Zn]%13([n]%14c(ccc(c%15ccc(C#Cc%16cc%17C[O]5Cc5ccc(COCCOCCOCc%18ccc(C[O]7Cc(c%16)[n]6%17)cc%18)cc5)cc%15)c%14)c5[n]%13cc(cc5)c5ccc(NC(=O)Nc6cc(cc(c6)C(F)(F)F)C(F)(F)F)cc5)([n]9c(c8)C%12)[OH2])cc%11)cc%10)cc4)[OH2])c3)cc2)cc(c1)C(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC.N#CC.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: 12.1557 ± 0.0005 Å
• b: 24.1339 ± 0.001 Å
• c: 39.3371 ± 0.0009 Å
• α: 85.206 ± 0.002°
• β: 87.55 ± 0.002°
• γ: 75.675 ± 0.004°
• Cell volume: 11139.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3131
• Residual factor for significantly intense reflections: 0.1543
• Weighted residual factors for significantly intense reflections: 0.3195
• Weighted residual factors for all reflections included in the refinement: 0.4101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No