Information card for entry 1513422

Structure parameters

• Formula: C34 H40 Cl F6 N2 P
• Calculated formula: C34 H40 Cl F6 N2 P
• SMILES: ClC1=C(CCCC\1=C/C=C\1N(c2c(C1(C)C)cccc2)CC)/C=C/C1=[N+](c2c(C1(C)C)cccc2)CC.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.4401 ± 0.0003 Å
• b: 24.4463 ± 0.0015 Å
• c: 31.1399 ± 0.0011 Å
• α: 90°
• β: 94.948 ± 0.003°
• γ: 90°
• Cell volume: 6401.1 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No