Information card for entry 4130750

Structure parameters

• Formula: C77 H71 Cl N4 O P2 Pd
• Calculated formula: C77 H71 Cl N4 O P2 Pd
• SMILES: [Pd](C1=C(/C=C/C2C(OC(C=2C#N)=C(C#N)C#N)(C)C)CCC/C1=C\C=C/1N(c2c(C1(C)C)cc(cc2)c1c(cc(cc1C)C)C)CC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• 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: 11.827 ± 0.003 Å
• b: 18.13 ± 0.005 Å
• c: 19.269 ± 0.005 Å
• α: 62.886 ± 0.004°
• β: 86.197 ± 0.004°
• γ: 82.33 ± 0.004°
• Cell volume: 3644.7 ± 1.7 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0546
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No