Information card for entry 7121470

Structure parameters

• Formula: C72 H87 B2 Cl5 Cu6 F6 N18 O6 S8 W2
• Calculated formula: C72 H87 B2 Cl5 Cu6 F6 N18 O6 S8 W2
• SMILES: [W]1234567([Cu]89%10%11%12[Cu]%13%14%151([Cu]28([S]3%13)([S]5%10)([Cl]%11%14)[n]1ccc(cc1)CCCc1cc[n]([Cu]2358%10[W]%11%13%14%16%17%18([Cu]%19%202([Cu]3%11([S]%14%19)([S]8%16)([Cl]%10%20)[n]2ccc(CCCc3cc[n]%15cc3)cc2)([S]5%13)[n]2ccc(CCCc3cc[n]%12cc3)cc2)[n]2n([BH](n3[n]%17c(C)cc3C)n3[n]%18c(C)cc3C)c(cc2C)C)cc1)[S]49)[n]1n([BH](n2[n]6c(C)cc2C)n2[n]7c(C)cc2C)c(cc1C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl
• Title of publication: Rectangle and [2]catenane from cluster modular construction.
• Authors of publication: Qiu, Xiao-Ting; Yao, Rui; Zhou, Wen-Fa; Liu, Meng-Di; Liu, Quan; Song, Ying-Lin; Young, David J.; Zhang, Wen-Hua; Lang, Jian-Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 33
• Pages of publication: 4168 - 4171
• a: 26.5566 ± 0.0015 Å
• b: 22.6712 ± 0.0015 Å
• c: 36.931 ± 0.002 Å
• α: 90°
• β: 91.034 ± 0.002°
• γ: 90°
• Cell volume: 22231 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No