Information card for entry 1553406

Structure parameters

• Formula: C34 H37 Cl N2 O8
• Calculated formula: C34 H37 Cl N2 O8
• SMILES: c12c3cc4c(c1CCCN2CCC3)[o+]c1c(cc2c3N(CCC2)CCCc13)c4c1c(cccc1)C(=O)O.O=Cl(=O)(=O)[O-].OCC
• Title of publication: Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study
• Authors of publication: Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.
• Journal of publication: Molecular Systems Design & Engineering
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 416
• a: 12.411 ± 0.005 Å
• b: 21.348 ± 0.008 Å
• c: 12.558 ± 0.005 Å
• α: 90°
• β: 117.284 ± 0.006°
• γ: 90°
• Cell volume: 2957 ± 2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No