Information card for entry 4122742

Structure parameters

• Chemical name: bis(acetonitrile)[1,1'-methylenebis(3-(naphthalen-2-ylmethyl)- imidazol-2-ylidene)]palladium(II) tetrafluoroborate acetonitrile
• Formula: C35 H33 B2 F8 N7 Pd
• Calculated formula: C35 H33 B2 F8 N7 Pd
• 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: 12.2792 ± 0.0003 Å
• b: 14.3456 ± 0.0004 Å
• c: 20.8758 ± 0.0006 Å
• α: 90°
• β: 96.321 ± 0.001°
• γ: 90°
• Cell volume: 3654.97 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No