Information card for entry 7207704

Structure parameters

• Formula: C48 H32 O2
• Calculated formula: C48 H32 O2
• SMILES: c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)c(c1c(c2C#Cc2ccc(OC)cc2)cccc1)C#Cc1ccc(OC)cc1
• Title of publication: Structure, photophysics, and photooxidation of crowded diethynyltetracenes
• Authors of publication: Zhang, Jingjing; Sarrafpour, Syena; Haas, Terry E.; Müller, Peter; Thomas, Samuel W.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 6182
• a: 7.0225 ± 0.0015 Å
• b: 11.456 ± 0.003 Å
• c: 22.004 ± 0.006 Å
• α: 101.509 ± 0.007°
• β: 96.474 ± 0.007°
• γ: 104.936 ± 0.005°
• Cell volume: 1650.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No