Information card for entry 1517095

Structure parameters

• Formula: C64 H68 F2 N4 S8 Si
• Calculated formula: C64 H68 F2 N4 S8 Si
• Title of publication: A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors
• Authors of publication: Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 29
• Pages of publication: 15610
• a: 9.2916 ± 0.0012 Å
• b: 14.916 ± 0.002 Å
• c: 22.551 ± 0.003 Å
• α: 80.585 ± 0.01°
• β: 78.642 ± 0.009°
• γ: 87.741 ± 0.01°
• Cell volume: 3022.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1779
• Residual factor for significantly intense reflections: 0.1308
• Weighted residual factors for significantly intense reflections: 0.3161
• Weighted residual factors for all reflections included in the refinement: 0.348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No