Information card for entry 4107540

Structure parameters

• Chemical name: bis[di{(\±)-2,7,12-trimethoxy-3,8,13-tris (4-[4'-methyl-2,2'-bipyridyl]benzyloxy) -10,15-dihydro-5H-tribenzo[a,d,g]cyclononene}trinitrodizinc(II)] nitrate dimethylsulfoxide clathrate
• Formula: C120 H108 N18 O30 Zn3
• Calculated formula: C120 H108 N15 O21 Zn3
• SMILES: [n]12c(c3[n]4[Zn]562([n]2c(c7[n]5ccc(COc5cc8Cc9c%10Cc%11c(Cc8cc5OC)cc(OCc5cc[n]8c(c5)c5[n](ccc(c5)C)[Zn]5%128([n]8c(c%13[n]5ccc(COc5c(cc%14Cc%15c(Cc%16c(Cc%14c5)cc(c(c%16)OCc(cc4)c3)OC)cc(c(c%15)OCc3cc[n]4c(c3)c3[n](ccc(c3)C)[Zn]354([n]4c(c%14[n]3ccc(COc(c%10)c(OC)c9)c%14)cc(cc4)C)ON(=O)=[O]5)OC)OC)c%13)cc(cc8)C)ON(=O)=[O]%12)c(OC)c%11)c7)cc(cc2)C)ON(=O)=[O]6)cc(cc1)C
• Title of publication: Self-Assembly of a 3-D Triply Interlocked Chiral [2]Catenane
• Authors of publication: Aleema Westcott; Julie Fisher; Lindsay P. Harding; Pierre Rizkallah; Michaele J. Hardie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2950 - 2951
• a: 25.278 ± 0.006 Å
• b: 25.278 ± 0.006 Å
• c: 86.34 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 47778 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2731
• Weighted residual factors for all reflections included in the refinement: 0.3044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7972 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No