Information card for entry 7710709

Structure parameters

• Formula: C128 H147 F15 N6 O11 Zn6
• Calculated formula: C128 H147 F15 N6 O11 Zn6
• SMILES: [Zn]1234([OH]5[Zn]6([OH][Zn]789([O](c%10c%11cc(cc%10Cc%10c%12[O]7[Zn]([O]9c7c(Cc9c([O]8[Zn]85[OH][Zn]([O]4c4c5Cc%13c([O]38)c(Cc3c([O]26)c(Cc2c([O]1CCCCC)c(cc(c2)C(C)(C)C)Cc4cc(c5)C(C)(C)C)cc(c3)C(C)(C)C)cc(c%13)C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)[N]#CC)c(Cc%12cc(c%10)C(C)(C)C)cc(c9)C(C)(C)C)cc(cc7C%11)C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C)CCCCC)[N]#CC)c1c(F)c(F)c(F)c(F)c1F)[N]#CC.N#CC.N#CC.N#CC
• Title of publication: Trinuclear zinc calix[4]arenes: synthesis, structure, and ring opening polymerization studies.
• Authors of publication: Xing, Tian; Frese, Josef W. A.; Derbyshire, Max; Glenister, Mollie A.; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 14.8407 ± 0.0003 Å
• b: 18.8517 ± 0.0003 Å
• c: 25.1416 ± 0.0004 Å
• α: 70.65 ± 0.0015°
• β: 79.6723 ± 0.0014°
• γ: 67.7528 ± 0.0016°
• Cell volume: 6130.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No