Information card for entry 7109813

Structure parameters

• Chemical name: μ-Hexafluorosilicato-tetrakis[μ-1,3-bis(pyridazin-4-yl)benzene- κ^2^N^2^:N^2'^]-aqua-methanoldicopper(II) bis-perchlorate, solvate with 5.5 chloroform
• Formula: C62.5 H51.5 Cl18.5 Cu2 F6 N16 O10 Si
• Calculated formula: C62.5 H51.5 Cl18.5 Cu2 F6 N16 O10 Si
• Title of publication: Self-assembly cavitand precisely recognizing hexafluorosilicate: a concerted action of two coordination and twelve CHF bonds
• Authors of publication: Anna S. Degtyarenko; Eduard B. Rusanov; Antonio Bauza; Antonio Frontera; Harald Krautscheid; Alexander N. Chernega; Andriy A. Mokhire; Konstantin V. Domasevitch
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9018
• a: 12.8708 ± 0.0006 Å
• b: 12.5785 ± 0.0005 Å
• c: 50.263 ± 0.002 Å
• α: 90°
• β: 93.272 ± 0.003°
• γ: 90°
• Cell volume: 8124.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1395
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No