Information card for entry 1557756

Structure parameters

• Formula: C152 H124 N6 Zn
• Calculated formula: C152 H124 N6 Zn
• SMILES: n12c(N=c3[n](c(c4ccc(cc4)CCCCCC)c(c3c3ccccc3)C#Cc3cc4c(c5c3cccc5)cccc4)[Zn]32[n]2c(c(c(c4ccccc4)c2=Nc2n3c(c(c2c2ccccc2)C#Cc2c3c(c4c(c2)cccc4)cccc3)c2ccc(cc2)CCCCCC)C#Cc2c3c(c4c(c2)cccc4)cccc3)c2ccc(cc2)CCCCCC)c(c(C#Cc2c3ccccc3c3c(c2)cccc3)c1c1ccc(CCCCCC)cc1)c1ccccc1
• Title of publication: Structure‒Property Study of Homoleptic Zinc(II) Complexes of Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic Photovoltaics: Effect of the Aryl Group
• Authors of publication: Wang, Chunlai; Zhao, Muyuan; Rheingold, Arnold L.; Sauvé, Geneviève
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 19.5977 ± 0.0003 Å
• b: 18.3817 ± 0.0003 Å
• c: 34.4782 ± 0.0005 Å
• α: 90°
• β: 92.16 ± 0.001°
• γ: 90°
• Cell volume: 12411.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No