Information card for entry 2220633

Structure parameters

• Common name: 1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone hemisolvate monohydrate
• Chemical name: 1,3-Bis(1-adamantyl)imidazolium lithium phthalocyanine monohydrate acetone hemisolvate.
• Formula: C56.5 H54 Li N10 O1.5
• Calculated formula: C56.5 H54 Li N10 O1.5
• Title of publication: 1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone hemisolvate monohydrate
• Authors of publication: Grossie, David A; Feld, William A.; Kelley, John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m72
• a: 15.799 ± 0.003 Å
• b: 17.165 ± 0.004 Å
• c: 17.831 ± 0.004 Å
• α: 90°
• β: 108.374 ± 0.003°
• γ: 90°
• Cell volume: 4589.1 ± 1.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes