Information card for entry 1516700

Structure parameters

• Formula: C28.5 H33 Cl2 N2 O4 S
• Calculated formula: C28.5 H33 Cl2 N2 O4 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: 9.77 ± 0.004 Å
• b: 12.728 ± 0.005 Å
• c: 13.24 ± 0.005 Å
• α: 99.575 ± 0.003°
• β: 111.36 ± 0.002°
• γ: 105.87 ± 0.004°
• Cell volume: 1408.4 ± 1 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: 0.0493
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No