Information card for entry 1503392

Structure parameters

• Common name: 1-(3,5-Diethynylphenyl)-2,3,4,5,6-pentaphenylbenzene solvate
• Chemical name: 1-(3,5-Diethynylphenyl)-2,3,4,5,6-pentaphenylbenzene, toluene solvate
• Formula: C53 H38
• Calculated formula: C53 H38
• SMILES: c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C#C)C#C.c1(ccccc1)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: 11.9507 ± 0.0006 Å
• b: 12.462 ± 0.0006 Å
• c: 13.2343 ± 0.0007 Å
• α: 91.379 ± 0.002°
• β: 98.081 ± 0.002°
• γ: 95.229 ± 0.002°
• Cell volume: 1941.93 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No