Information card for entry 1517091

Structure parameters

• Formula: C44 H46 N4 S6 Si
• Calculated formula: C44 H9 N4 S6 Si
• SMILES: c12c(c3c(cc(c4c5c(c(cc4)c4cccs4)nsn5)s3)[Si]2(C[C@@H](CC)CCCC)C[C@@H](CCCC)CC)sc(c1)c1c2c(c(cc1)c1cccs1)nsn2.c12c(c3c(cc(c4c5c(c(cc4)c4cccs4)nsn5)s3)[Si]2(C[C@H](CC)CCCC)C[C@H](CCCC)CC)sc(c1)c1c2c(c(cc1)c1cccs1)nsn2
• 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: 18.34 ± 0.02 Å
• b: 7.326 ± 0.009 Å
• c: 31.8 ± 0.05 Å
• α: 90°
• β: 103.18 ± 0.05°
• γ: 90°
• Cell volume: 4160 ± 9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.501
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No