Information card for entry 1517090

Structure parameters

• Formula: C64 H8 F2 N4 S8 Si
• Calculated formula: C63.828 H8 F2 N4 S8 Si
• SMILES: s1c(c2sc(cc2)CCCCCC)ccc1c1c2nsnc2c(c(F)c1)c1sc2c([Si](c3c2sc(c3)c2c3nsnc3c(cc2F)c2sc(cc2)c2sc(cc2)CCCCCC)(C[C@@H](CC)CCCC)C[C@@H](CCCC)CC)c1.s1c(c2sc(cc2)CCCCCC)ccc1c1c2nsnc2c(c(F)c1)c1sc2c([Si](c3c2sc(c3)c2c3nsnc3c(cc2F)c2sc(cc2)c2sc(cc2)CCCCCC)(C[C@H](CC)CCCC)C[C@H](CCCC)CC)c1
• 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: 9.2539 ± 0.0011 Å
• b: 14.9631 ± 0.0019 Å
• c: 22.219 ± 0.003 Å
• α: 81.005 ± 0.009°
• β: 85.178 ± 0.009°
• γ: 88.053 ± 0.009°
• Cell volume: 3027.3 ± 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: 0.1795
• Residual factor for significantly intense reflections: 0.1361
• Weighted residual factors for significantly intense reflections: 0.3409
• Weighted residual factors for all reflections included in the refinement: 0.3698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No