Information card for entry 1513421

Structure parameters

• Formula: C58 H55 Cl13 N2 O7.5 P
• Calculated formula: C52 H40 Cl13 N2 O6 P
• SMILES: Clc1c2O[P]34(Oc2c(c(c1Cl)Cl)Cl)(Oc1c(O4)c(Cl)c(c(c1Cl)Cl)Cl)Oc1c(O3)c(Cl)c(c(c1Cl)Cl)Cl.CCN1c2ccccc2C(/C1=C\C=C1/CCCC(=C1Cl)/C=C/C1=[N+](CC)c2c(C1(C)C)cccc2)(C)C
• Title of publication: NIR-Absorbing Heptamethine Dyes with Tailor-Made Counterions for Application in Light to Energy Conversion.
• Authors of publication: Véron, Anna C; Zhang, Hui; Linden, Anthony; Nüesch, Frank; Heier, Jakob; Hany, Roland; Geiger, Thomas
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1044 - 1047
• a: 12.8224 ± 0.0003 Å
• b: 14.2116 ± 0.0003 Å
• c: 18.3477 ± 0.0004 Å
• α: 98.9303 ± 0.0018°
• β: 107.07 ± 0.002°
• γ: 101.931 ± 0.002°
• Cell volume: 3042.64 ± 0.13 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No