Information card for entry 1501701

Structure parameters

• Formula: C46 H58 N8 O6 Si7
• Calculated formula: C46 H58 N8 O6 Si7
• SMILES: [Si](O[Si](O[Si](C)(C)C)(O[Si]123(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)[n]4c5N=c6n1c(=Nc1[n]2c(=Nc2n3c(N=c4c3c5cccc3)c3c2cccc3)c2c1cccc2)c1c6cccc1)C)(C)(C)C
• 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: 9.3149 ± 0.001 Å
• b: 26.6012 ± 0.0017 Å
• c: 11.3777 ± 0.0016 Å
• α: 90°
• β: 111.083 ± 0.005°
• γ: 90°
• Cell volume: 2630.5 ± 0.5 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 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: 0.1508
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No