Information card for entry 4119348

Structure parameters

• Formula: C24 H16 O4
• Calculated formula: C24 H16 O4
• SMILES: C1#Cc2c(COC(=O)c3c(C(=O)OCc4c1cccc4)cccc3)cccc2
• Title of publication: Twisted Tethered Tolanes: Unanticipated Long-Lived Phosphorescence at 77 K
• Authors of publication: Sebastian Menning; Maximilian Krämer; Benjamin A. Coombs; Frank Rominger; Andrew Beeby; Andreas Dreuw; Uwe H. F. Bunz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2160 - 2163
• a: 11.919 ± 0.003 Å
• b: 12.417 ± 0.003 Å
• c: 14.246 ± 0.004 Å
• α: 65.888 ± 0.005°
• β: 68.574 ± 0.005°
• γ: 80.752 ± 0.005°
• Cell volume: 1791.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2455
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No