Information card for entry 1504836

Structure parameters

• Formula: C58.5 H64 Cl F6 N2 P
• Calculated formula: C58 H60 Cl F6 N2 P
• Title of publication: Stable near-infrared anionic polymethine dyes: structure, photophysical, and redox properties.
• Authors of publication: Bouit, Pierre-Antoine; Di Piazza, Emmanuel; Rigaut, Stéphane; Le Guennic, Boris; Aronica, Christophe; Toupet, Loïc; Andraud, Chantal; Maury, Olivier
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4159 - 4162
• a: 9.6645 ± 0.0007 Å
• b: 14.125 ± 0.001 Å
• c: 20.717 ± 0.001 Å
• α: 75.165 ± 0.006°
• β: 87.153 ± 0.006°
• γ: 69.688 ± 0.007°
• Cell volume: 2561.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.152
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.729
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No