Information card for entry 4119346

Structure parameters

• Formula: C19 H14 O4
• Calculated formula: C19 H14 O4
• SMILES: C1#Cc2c(COC(=O)CC(=O)OCc3c1cccc3)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: 8.048 ± 0.002 Å
• b: 8.856 ± 0.002 Å
• c: 11.42 ± 0.003 Å
• α: 83.591 ± 0.005°
• β: 83.761 ± 0.005°
• γ: 69.162 ± 0.005°
• Cell volume: 753.9 ± 0.3 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: 0.0816
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No