Information card for entry 7113790

Structure parameters

• Chemical name: [(5,3-methylphenylpyrazole)2Zn2(OCH2CH2S)]6
• Formula: C132 H132 N24 O6 S6 Zn12
• Calculated formula: C132 H132 N24 O6 S6 Zn12
• SMILES: Cc1cc(c2ccccc2)[n]2n1[Zn]13n4[n](c(cc4C)c4ccccc4)[Zn]45[n]6c(cc(C)n6[Zn]6([O]7CC[S]8[Zn]9(n%10c(C)cc(c%11ccccc%11)[n]%10[Zn]78[n]7n6c(C)cc7c6ccccc6)n6[n](c(cc6C)c6ccccc6)[Zn]67[n]8c(cc(C)n8[Zn]8([O]%10CC[S]%11[Zn]%12(n%13c(C)cc(c%14ccccc%14)[n]%13[Zn]%10%11[n]%10n8c(C)cc%10c8ccccc8)n8[n](c(cc8C)c8ccccc8)[Zn]8%10[n]%11c(cc(C)n%11[Zn]%11([O]%13CC[S]1[Zn]2%13[n]1n%11c(C)cc1c1ccccc1)[S]%10CC[O]%128)c1ccccc1)[S]7CC[O]96)c1ccccc1)[S]5CC[O]34)c1ccccc1
• Title of publication: Synthesis and structure of the hexameric, dodecanuclear metallamacrocycle [(5-methyl-3-phenylpyrazole)2Zn2(OCH2CH2S)]6
• Authors of publication: Puerta, David T.; Cohen, Seth M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 1278 - 1279
• a: 29.6563 ± 0.0018 Å
• b: 29.6563 ± 0.0018 Å
• c: 19.187 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14614 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103663
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No