Information card for entry 1516698

Structure parameters

• Formula: C25 H30 Cl N3 O4
• Calculated formula: C25 H30 Cl N3 O4
• SMILES: c1(ccc(cc1)/C=C/C=C/c1ccc2c(ccc(c2)N(C)C)[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: 8.0856 ± 0.0013 Å
• b: 12.518 ± 0.002 Å
• c: 22.631 ± 0.004 Å
• α: 90°
• β: 95.377 ± 0.002°
• γ: 90°
• Cell volume: 2280.5 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No