Information card for entry 1552740

Structure parameters

• Formula: C46 H28
• Calculated formula: C46 H28
• SMILES: c1(c2ccccc2c(c2c(c3ccccc3c(c12)c1ccccc1)c1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
• Authors of publication: Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 35
• Pages of publication: 7558
• a: 5.706 ± 0.0001 Å
• b: 24.2192 ± 0.0007 Å
• c: 21.9739 ± 0.0007 Å
• α: 90°
• β: 96.192 ± 0.002°
• γ: 90°
• Cell volume: 3018.96 ± 0.14 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 2
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No