Information card for entry 7000870

Structure parameters

• Formula: C66 H74 Br4 Cl20 Hg2 N8
• Calculated formula: C66 H70 Br4 Cl20 Hg2 N8
• 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: 17.8054 ± 0.0016 Å
• b: 18.6149 ± 0.0016 Å
• c: 27.751 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9198 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.231
• Residual factor for significantly intense reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.3065
• Weighted residual factors for all reflections included in the refinement: 0.3722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No