Information card for entry 1516041

Structure parameters

• Common name: Bis(2-tbutylphynylethynyl) anthracene
• Chemical name: Bis(2-tbutylphynylethynyl) anthracene
• Formula: C38 H34
• Calculated formula: C38 H34
• SMILES: CC(c1ccccc1C#Cc1c2ccccc2c(c2c1cccc2)C#Cc1ccccc1C(C)(C)C)(C)C
• Title of publication: Engineering a twist in 9,10-diethynylanthracenes by steric interactions.
• Authors of publication: Beeby, Andrew; Findlay, Karen S.; Goeta, Andrés E; Porrès, Laurent; Rutter, Simon R.; Thompson, Amber L.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2007
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 982 - 986
• a: 9.5027 ± 0.0006 Å
• b: 8.2756 ± 0.0005 Å
• c: 17.7737 ± 0.0011 Å
• α: 90°
• β: 98.642 ± 0.001°
• γ: 90°
• Cell volume: 1381.86 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 2
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No