Information card for entry 4035215

Structure parameters

• Formula: C81 H90 Cl2 Se16 Si8
• Calculated formula: C81 H90 Cl2 Se16 Si8
• Title of publication: Selenophene-Based Heteroacenes: Synthesis, Structures, and Physicochemical Behaviors.
• Authors of publication: Xu, Wan; Wang, Mengjie; Ma, Zhiying; Shan, Zhen; Li, Chunli; Wang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12154 - 12163
• a: 10.7857 ± 0.0002 Å
• b: 14.5659 ± 0.0003 Å
• c: 32.0512 ± 0.0007 Å
• α: 90°
• β: 93.67 ± 0.002°
• γ: 90°
• Cell volume: 5025.03 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No