Information card for entry 1516701

Structure parameters

• Formula: C31.5 H29 Cl N2 O5.125 S
• Calculated formula: C31.5 H29 Cl N2 O5.13 S
• Title of publication: Predicting Solar-Cell Dyes for Cosensitization
• Authors of publication: Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 26
• Pages of publication: 14082
• a: 8.027 ± 0.01 Å
• b: 11.283 ± 0.013 Å
• c: 17.69 ± 0.02 Å
• α: 92.665 ± 0.019°
• β: 102.552 ± 0.017°
• γ: 99.03 ± 0.02°
• Cell volume: 1539 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No