Information card for entry 4124138

Structure parameters

• Common name: DES8-81-3
• Formula: C72 H87 B N8 O4 Zn
• Calculated formula: C72 H87 B N8 O4 Zn
• Title of publication: Determining the Conformational Landscape of σ and π Coupling Using para-Phenylene and "Aviram-Ratner" Bridges.
• Authors of publication: Stasiw, Daniel E.; Zhang, Jinyuan; Wang, Guangbin; Dangi, Ranjana; Stein, Benjamin W.; Shultz, David A.; Kirk, Martin L.; Wojtas, Lukasz; Sommer, Roger D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9222 - 9225
• a: 13.9485 ± 0.0005 Å
• b: 34.5936 ± 0.0013 Å
• c: 14.2895 ± 0.0006 Å
• α: 90°
• β: 108.948 ± 0.002°
• γ: 90°
• Cell volume: 6521.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No