Information card for entry 1501703

Structure parameters

• Formula: C110 H90 N24 O8 Si9
• Calculated formula: C110 H90 N24 O8 Si9
• SMILES: [Si]123(O[Si]456(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)n7c8N=c9[n]6c(N=c6n5c(=Nc5[n]4c(=Nc7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)(O[Si]456(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)n7c8=Nc9[n]6c(=Nc6n5c(N=c5[n]4c(N=c7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)n4c5=Nc6[n]3c(=Nc3n1c(N=c1[n]2c(N=c4c2c5cccc2)c2ccccc12)c1ccccc31)c1ccccc61
• 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: 13.421 ± 0.009 Å
• b: 14.371 ± 0.016 Å
• c: 14.662 ± 0.014 Å
• α: 85.17 ± 0.04°
• β: 68.66 ± 0.03°
• γ: 83.53 ± 0.04°
• Cell volume: 2614 ± 4 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0824
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No