Information card for entry 4085516

Structure parameters

• Formula: C35 H46 F10 N8 O2 Zn2
• Calculated formula: C70 H45.5 F10 N8 O2 Zn2
• SMILES: [Zn]123([O]4CCCC4)n4c5C(c6n3c(C=[N]2c2cccc3cc7cccc([N]8[Zn]9%10([O]%11CCCC%11)n%11c(C=[N]9c9cccc%12cc%13cccc([N]1=Cc4cc5)c%13cc9%12)ccc%11C(c1n%10c(cc1)C=8)c1c(F)c(F)c(F)c(F)c1F)c7cc23)cc6)c1c(F)c(F)c(F)c(F)c1F
• 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: 16.2526 ± 0.0007 Å
• b: 32.0839 ± 0.0014 Å
• c: 31.1888 ± 0.0015 Å
• α: 90°
• β: 114.868 ± 0.004°
• γ: 90°
• Cell volume: 14755.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2083
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2624
• Weighted residual factors for all reflections included in the refinement: 0.3154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No