Information card for entry 1552742

Structure parameters

• Formula: C50 H28
• Calculated formula: C50 H28
• SMILES: c1(c2c(c(c3c(c4ccccc4c(c13)C#Cc1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1)cccc2)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: 18.9506 ± 0.0003 Å
• b: 5.3187 ± 0.0001 Å
• c: 33.0475 ± 0.0007 Å
• α: 90°
• β: 91.961 ± 0.001°
• γ: 90°
• Cell volume: 3328.99 ± 0.11 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No