Information card for entry 7000873

Structure parameters

• Formula: C56 H64 Cl4 N8 Zn2
• Calculated formula: C56 H64 Cl4 N8 Zn2
• SMILES: [Zn]1(Cl)(Cl)[n]2cn(Cc3c(c4c(c(c3C)Cc3c(c5c(c(c3C)Cc3c(c(c(c(c3C)Cc3c(c(c(c(c3C)C4)C)Cn3c[n]([Zn](Cl)(Cl)[n]4cn(C5)cc4)cc3)C)C)Cn3c[n]1cc3)C)C)C)C)C)cc2
• Title of publication: Synthesis and structural studies of metallamacrotricycles based on a metacyclophane in 1,3-alternate conformation bearing four imidazolyl units
• Authors of publication: Ehrhart, Jérôme; Planeix, Jean-Marc; Kyritsakas-Gruber, Nathalie; Hosseini, Mir Wais
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2552 - 2557
• a: 22.797 ± 0.002 Å
• b: 20.07 ± 0.002 Å
• c: 15.0139 ± 0.0014 Å
• α: 90°
• β: 101.144 ± 0.004°
• γ: 90°
• Cell volume: 6739.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1445
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2666
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No