Information card for entry 7237062

Structure parameters

• Formula: C43 H29 Cl3 O2
• Calculated formula: C43 H29 Cl3 O2
• Title of publication: Oxidation of rubrene, and implications for device stability
• Authors of publication: Ly, Jack T.; Lopez, Steven A.; Lin, Janice B.; Kim, Jae Joon; Lee, Hyunbok; Burnett, Edmund K.; Zhang, Lei; Aspuru-Guzik, Alán; Houk, K. N.; Briseno, Alejandro L.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 3757
• a: 11.1664 ± 0.0011 Å
• b: 21.792 ± 0.002 Å
• c: 13.6426 ± 0.0011 Å
• α: 90°
• β: 102.995 ± 0.007°
• γ: 90°
• Cell volume: 3234.7 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.1098
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No