Information card for entry 1550578

Structure parameters

• Chemical name: 5,10-dimesityldiindeno[1,2-a:2',1'-i]phenanthrene
• Formula: C52 H50
• Calculated formula: C52 H50
• Title of publication: 5,10-Dimesityldiindeno[1,2-a:2',1'-i]phenanthrene: A Stable Biradicaloid Derived from Chichibabin’s Hydrocarbon
• Authors of publication: Majewski, Marcin Aleksander; Chmielewski, Piotr Jan; Chien, Alan; Hong, Yongseok; Lis, Tadeusz; Witwicki, Maciej; Kim, Dongho; Zimmerman, Paul; Stępień, Marcin
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.156 ± 0.004 Å
• b: 11.811 ± 0.003 Å
• c: 20.079 ± 0.005 Å
• α: 90°
• β: 93.63 ± 0.03°
• γ: 90°
• Cell volume: 3823.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.171
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No