Information card for entry 1511798

Structure parameters

• Formula: C62 H72 N6 S8 Si
• Calculated formula: C62 H38 N6 S8 Si
• Title of publication: Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport
• Authors of publication: Zhugayevych, Andriy; Postupna, Olena; Bakus II, Ronald C.; Welch, Gregory C.; Bazan, Guillermo C.; Tretiak, Sergei
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 10
• Pages of publication: 4920
• a: 39.3141 ± 0.0014 Å
• b: 15.2065 ± 0.0005 Å
• c: 10.3691 ± 0.0003 Å
• α: 90°
• β: 103.575 ± 0.002°
• γ: 90°
• Cell volume: 6025.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No