Information card for entry 4130749

Structure parameters

• Formula: C42 H42.5 Cl4 N4 O
• Calculated formula: C42 H42.5 Cl4 N4 O
• SMILES: ClC\1=C(/C=C/C2C(OC(C=2C#N)=C(C#N)C#N)(C)C)CCCC1=C\C=C/1N(c2c(C1(C)C)cc(c1c(cc(cc1C)C)C)cc2)CC.ClC(Cl)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: 15.619 ± 0.003 Å
• b: 15.985 ± 0.003 Å
• c: 19.52 ± 0.003 Å
• α: 90.505 ± 0.003°
• β: 106.024 ± 0.003°
• γ: 111.977 ± 0.003°
• Cell volume: 4309.3 ± 1.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2797
• Weighted residual factors for all reflections included in the refinement: 0.3037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No