Information card for entry 1516695

Structure parameters

• Formula: C19 H23 Cl N2 O4
• Calculated formula: C19 H23 Cl N2 O4
• SMILES: c1(ccc(cc1)/C=C/C=C/c1cccc[n+]1CC)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: 7.662 ± 0.003 Å
• b: 11.01 ± 0.004 Å
• c: 11.473 ± 0.004 Å
• α: 90.434 ± 0.004°
• β: 106.459 ± 0.004°
• γ: 103.436 ± 0.005°
• Cell volume: 900 ± 0.6 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: 0.0443
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No