Information card for entry 1508255

Structure parameters

• Formula: C100 H110 N16 O3 Si4
• Calculated formula: C100 H110 N16 O3 Si4
• SMILES: [Si]123(O[Si]456(O[Si](CCCCCC)(CCCCCC)CCCCCC)n7c8N=c9[n]4c(N=c4n5c(=Nc5n6c(=Nc7c6ccccc86)c6c5cccc6)c5c4cccc5)c4c9cccc4)(O[Si](CCCCCC)(CCCCCC)CCCCCC)n4c5N=c6[n]1c(N=c1n2c(=Nc2[n]3c(=Nc4c3ccccc53)c3c2cccc3)c2c1cccc2)c1c6cccc1
• Title of publication: Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.
• Authors of publication: Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 34
• Pages of publication: 8718 - 8730
• a: 12.9596 ± 0.0002 Å
• b: 17.7729 ± 0.0005 Å
• c: 21.9722 ± 0.0006 Å
• α: 78.856 ± 0.001°
• β: 74.009 ± 0.001°
• γ: 72.145 ± 0.001°
• Cell volume: 4597.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1345
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No