Information card for entry 1503391

Structure parameters

• Common name: 1-(3-Ethynylphenyl)-2,3,4,5,6-pentaphenylbenzene
• Chemical name: 1-(3-Ethynylphenyl)-2,3,4,5,6-pentaphenylbenzene
• Formula: C44 H30
• Calculated formula: C44 H30
• SMILES: c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1cc(ccc1)C#C)c1ccccc1)c1ccccc1
• 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: 11.5889 ± 0.0005 Å
• b: 21.2681 ± 0.0009 Å
• c: 12.6708 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3123 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1406
• 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: Yes
• Has Fobs: No