Information card for entry 1517092

Structure parameters

• Formula: C42 H44 N6 S6 Si
• Calculated formula: C42 H44 N6 S6 Si
• SMILES: c1ccc(c2c3c(c(cn2)c2cc4c(c5c(cc(c6cnc(c7c6nsn7)c6cccs6)s5)[Si]4(C[C@H](CCCC)CC)C[C@H](CCCC)CC)s2)nsn3)s1.c1ccc(c2c3c(c(cn2)c2cc4c(c5c(cc(c6cnc(c7c6nsn7)c6cccs6)s5)[Si]4(C[C@@H](CCCC)CC)C[C@@H](CCCC)CC)s2)nsn3)s1
• 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: 18.817 ± 0.004 Å
• b: 7.9805 ± 0.0017 Å
• c: 28.301 ± 0.006 Å
• α: 90°
• β: 107.018 ± 0.003°
• γ: 90°
• Cell volume: 4063.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.137
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.664
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No