Information card for entry 4130746

Structure parameters

• Formula: C71 H50 B Cl3 F24 N2 S2
• Calculated formula: C71 H50 B Cl3 F24 N2 S2
• Title of publication: Facile Incorporation of Pd(PPh3)2Hal Substituents into Polymethines, Merocyanines, and Perylene Diimides as a Means of Suppressing Intermolecular Interactions.
• Authors of publication: Davydenko, Iryna; Barlow, Stephen; Sharma, Rajesh; Benis, Sepehr; Simon, Janos; Allen, Taylor G.; Cooper, Matthew W.; Khrustalev, Victor; Jucov, Evgheni V.; Castañeda, Raúl; Ordonez, Carlos; Li, Zhong'an; Chi, San-Hui; Jang, Sei-Hum; Parker, Timothy C.; Timofeeva, Tatiana V.; Perry, Joseph W.; Jen, Alex K.-Y.; Hagan, David J.; Van Stryland, Eric W.; Marder, Seth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 32
• Pages of publication: 10112 - 10115
• a: 12.15 ± 0.003 Å
• b: 17.777 ± 0.004 Å
• c: 17.946 ± 0.004 Å
• α: 116.317 ± 0.003°
• β: 90.327 ± 0.003°
• γ: 102.374 ± 0.003°
• Cell volume: 3371.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No