Information card for entry 1508254

Structure parameters

• Formula: C34 H47 N4 O Si1.5
• Calculated formula: C34 H47 N4 O Si1.5
• 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: 9.8347 ± 0.0002 Å
• b: 12.3153 ± 0.0002 Å
• c: 13.6788 ± 0.0002 Å
• α: 94.438 ± 0.001°
• β: 108.137 ± 0.001°
• γ: 94.692 ± 0.001°
• Cell volume: 1559.87 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.335
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No