Information card for entry 1516696

Structure parameters

• Formula: C26 H27 Cl N2 O6
• Calculated formula: C26 H27 Cl N2 O6
• SMILES: c1(ccc(cc1)/C=C/c1cc(cc([o+]1)C)/C=C1/N(c2c(cccc2)O1)CC)N(C)C.Cl(=O)(=O)(=O)[O-]
• 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: 7.91 ± 0.005 Å
• b: 11.892 ± 0.005 Å
• c: 13.602 ± 0.005 Å
• α: 76.675 ± 0.005°
• β: 77.828 ± 0.005°
• γ: 72.459 ± 0.005°
• Cell volume: 1173.3 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No