Information card for entry 1503393

Structure parameters

• Common name: Hexaphenylbenzene, phenylacetylene solvate
• Chemical name: Hexaphenylbenzene, phenylacetylene solvate
• Formula: C92 H66
• Calculated formula: C92 H66
• SMILES: c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C#C
• Title of publication: Hexaphenylbenzenes as potential acetylene sponges.
• Authors of publication: Gagnon, Eric; Rochefort, Alain; Métivaud, Valérie; Wuest, James D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 380 - 383
• a: 12.3608 ± 0.0007 Å
• b: 45.744 ± 0.003 Å
• c: 11.5273 ± 0.0007 Å
• α: 90°
• β: 100.85 ± 0.002°
• γ: 90°
• Cell volume: 6401.4 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No