Information card for entry 1501704

Structure parameters

• Formula: C149 H114 N32 O9 Si10
• Calculated formula: C149 H114 N32 O9 Si10
• SMILES: [Si](O[Si](O[Si](C)(C)C)(O[Si]123(O[Si]456(O[Si]789(O[Si]%10%11%12(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)n%13c%14=Nc%15[n]%12c(=Nc%12n%11c(N=c%11[n]%10c(N=c%13c%10c%14cccc%10)c%10ccccc%11%10)c%10ccccc%12%10)c%10ccccc%15%10)[n]%10c%11N=c%12n9c(=Nc9[n]8c(=Nc8n7c(N=c%10c7c%11cccc7)c7ccccc87)c7ccccc97)c7ccccc%127)n7c8=Nc9[n]6c(=Nc6n5c(N=c5[n]4c(N=c7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)C)(C)(C)C.Cc1ccccc1
• Title of publication: Long, directional interactions in cofacial silicon phthalocyanine oligomers.
• Authors of publication: Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 45
• Pages of publication: 12474 - 12485
• a: 13.6979 ± 0.0009 Å
• b: 26.0454 ± 0.0018 Å
• c: 36.932 ± 0.003 Å
• α: 90°
• β: 94.737 ± 0.003°
• γ: 90°
• Cell volume: 13131.1 ± 1.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No