Information card for entry 1553404

Structure parameters

• Formula: C41 H33 Cl N4 O11
• Calculated formula: C41 H32.56 Cl N4 O11
• SMILES: c1(cc2c(cc1)c(c1ccc(N)cc1[o+]2)c1c(cccc1)C(=O)O)N.C(=O)(c1ccccc1c1c2c(cc(cc2)N)[o+]c2cc(N)ccc12)[O-].O=Cl(=O)(=O)[O-].CO
• 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: 10.676 ± 0.005 Å
• b: 12.903 ± 0.006 Å
• c: 14.232 ± 0.007 Å
• α: 109.594 ± 0.005°
• β: 94.193 ± 0.005°
• γ: 100.114 ± 0.004°
• Cell volume: 1799.8 ± 1.5 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: 0.08
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No