Information card for entry 4130751

Structure parameters

• Formula: C76.375 H71.875 Br N2 O4 P2 Pd
• Calculated formula: C76.375 H71.875 Br N2 O4 P2 Pd
• 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: 17.769 ± 0.006 Å
• b: 19.107 ± 0.006 Å
• c: 20.541 ± 0.007 Å
• α: 70.719 ± 0.005°
• β: 82.106 ± 0.005°
• γ: 89.436 ± 0.005°
• Cell volume: 6516 ± 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: 0.2377
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No