Information card for entry 4119347

Structure parameters

• Formula: C24 H16 O4
• Calculated formula: C24 H16 O4
• SMILES: C1#Cc2c(COC(=O)c3cc(C(=O)OCc4c1cccc4)ccc3)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: 17.8867 ± 0.0014 Å
• b: 13.1372 ± 0.0011 Å
• c: 7.7251 ± 0.0006 Å
• α: 90°
• β: 90.981 ± 0.002°
• γ: 90°
• Cell volume: 1815 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No