Information card for entry 4505065

Structure parameters

• Common name: 1,1,1,6,6,6-hexaphenyl-2,4-hexadiyne
• Formula: C42 H30
• Calculated formula: C42 H30
• SMILES: c1ccccc1C(c1ccccc1)(c1ccccc1)C#CC#CC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Removal of Conflicting Molecular Symmetries Restores a Hexagonal Array of Six-Fold Phenyl Embraces in a bis(Trityl)-Containing Compound. I. Crystals of 1,1,1,6,6,6-Hexaphenyl-2,4-hexadiyne
• Authors of publication: Karlen, Steven D.; Khan, Saeed I.; Garcia-Garibay, Miguel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 53
• a: 13.9822 ± 0.0005 Å
• b: 13.9822 ± 0.0005 Å
• c: 53.094 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8989.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No