Information card for entry 4516603

Structure parameters

• Formula: C72 H94 N8 O4 Si
• Calculated formula: C72 H94 N8 O4 Si
• SMILES: [Si]123(n4c5=Nc6[n]3c(=Nc3c7c(c(N=c8[n]2c(N=c4c2c5cccc2)c2c8cccc2)n13)cccc7)c1c6cccc1)(OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• Title of publication: Solution-Processable Silicon Phthalocyanines in Electroluminescent and Photovoltaic Devices.
• Authors of publication: Zysman-Colman, Eli; Ghosh, Sanjay S.; Xie, Guohua; Varghese, Shinto; Chowdhury, Mithun; Sharma, Nidhi; Cordes, David B.; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2016
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 9247 - 9253
• a: 9.1436 ± 0.0015 Å
• b: 12.0015 ± 0.0017 Å
• c: 15.84 ± 0.003 Å
• α: 67.934 ± 0.009°
• β: 82.349 ± 0.012°
• γ: 77.354 ± 0.012°
• Cell volume: 1569.3 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.055
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No