Information card for entry 4122744

Structure parameters

• Chemical name: di(tris(isonicotinoyl)-cyclotriguaiacylene} tri[1,1'-methylenebis(3-(naphthalen-2-ylmethyl)- imidazol-2-ylidene)]tripalladium(II) tetrafluoroborate iodine clathrate
• Formula: C171 H147 B6 F24 I6 N18 O22.5 Pd3
• Calculated formula: C171 H138 B6.01 F24.04 I6.07 N18 O22.5 Pd3
• Title of publication: Metallo-cryptophanes decorated with bis-N-heterocyclic carbene ligands: self-assembly and guest uptake into a nonporous crystalline lattice.
• Authors of publication: Henkelis, James J.; Carruthers, Christopher J.; Chambers, Scott E.; Clowes, Rob; Cooper, Andrew I.; Fisher, Julie; Hardie, Michaele J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14393 - 14396
• a: 24.7016 ± 0.0008 Å
• b: 24.7016 ± 0.0008 Å
• c: 20.3905 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10774.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1843
• Residual factor for significantly intense reflections: 0.1468
• Weighted residual factors for significantly intense reflections: 0.3884
• Weighted residual factors for all reflections included in the refinement: 0.4234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.761
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No