Information card for entry 7214268

Structure parameters

• Formula: C162 H84 Br12 F30 N18 Zn6
• Calculated formula: C162 H84 Br12 F30 N18 Zn6
• SMILES: c1cc2cc[n]1[Zn]([n]1ccc(c3cc(cc(c4cc[n](cc4)[Zn]([n]4ccc(c5cc(cc(c6cc[n](cc6)[Zn]([n]6ccc(c7cc(cc(c8cc[n](cc8)[Zn]([n]8ccc(c9cc(cc(c%10cc[n](cc%10)[Zn]([n]%10ccc(c%11cc(cc(c%12cc[n]([Zn]([n]%13ccc(c%14cc(cc2n%14)c2ccc(cc2)c2c(F)c(F)c(F)c(F)c2F)cc%13)(Br)Br)cc%12)n%11)c2ccc(cc2)c2c(F)c(F)c(F)c(F)c2F)cc%10)(Br)Br)n9)c2ccc(cc2)c2c(F)c(F)c(F)c(F)c2F)cc8)(Br)Br)n7)c2ccc(cc2)c2c(F)c(F)c(F)c(F)c2F)cc6)(Br)Br)n5)c2ccc(cc2)c2c(F)c(F)c(F)c(F)c2F)cc4)(Br)Br)n3)c2ccc(cc2)c2c(F)c(F)c(F)c(F)c2F)cc1)(Br)Br
• Title of publication: Metallohexacycles containing 4′-aryl-4,2′:6′,4′′-terpyridines: conformational preferences and fullerene capture
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 328
• a: 38.394 ± 0.004 Å
• b: 38.394 ± 0.004 Å
• c: 11.5576 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14755 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No