Information card for entry 1517094

Structure parameters

• Formula: C42 H42 N6 S6 Si
• Calculated formula: C42 H42 N6 S6 Si
• SMILES: s1cccc1c1c2nsnc2c(nc1)c1cc2[Si](c3c(c2s1)sc(c3)c1c2nsnc2c(cn1)c1cccs1)(C[C@@H](CCCC)CC)C[C@H](CCCC)CC
• 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: 10.4822 ± 0.0007 Å
• b: 13.6007 ± 0.0009 Å
• c: 16.4254 ± 0.0011 Å
• α: 67.272 ± 0.002°
• β: 88.286 ± 0.002°
• γ: 71.732 ± 0.002°
• Cell volume: 2039.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No