Information card for entry 4085517

Structure parameters

• Formula: C86 H82 F10 N8 O4 Zn4
• Calculated formula: C86 H82 F10 N8 O4 Zn4
• SMILES: [Zn@@]1([O]2CCCC2)(n2c3C(c4ccc5C=[N]([Zn@@]([O]6CCCC6)(n45)CC)c4cccc5cc6cccc([N]7[Zn@@]([O]8CCCC8)(n8c(C(c9n%10[Zn@]([O]%11CCCC%11)([N](c%11cccc%12cc%13cccc([N]1=Cc2cc3)c%13cc%11%12)=Cc%10cc9)CC)c1c(F)c(F)c(F)c(F)c1F)ccc8C=7)CC)c6cc45)c1c(F)c(F)c(F)c(F)c1F)CC.[Zn@]1([O]2CCCC2)(n2c3C(c4ccc5C=[N]([Zn@]([O]6CCCC6)(n45)CC)c4cccc5cc6cccc([N]7[Zn@]([O]8CCCC8)(n8c(C(c9n%10[Zn@@]([O]%11CCCC%11)([N](c%11cccc%12cc%13cccc([N]1=Cc2cc3)c%13cc%11%12)=Cc%10cc9)CC)c1c(F)c(F)c(F)c(F)c1F)ccc8C=7)CC)c6cc45)c1c(F)c(F)c(F)c(F)c1F)CC
• Title of publication: Macrocyclic Platforms for the Construction of Tetranuclear Oxo and Hydroxo Zinc Clusters
• Authors of publication: Cadenbach, Thomas; Pankhurst, James R.; Hofmann, Tommy A.; Curcio, Massimiliano; Arnold, Polly L.; Love, Jason B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2608
• a: 24.4911 ± 0.0004 Å
• b: 24.4911 ± 0.0004 Å
• c: 89.0912 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 46278.8 ± 1.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No