Information card for entry 4124134

Structure parameters

• Formula: C63 H75 B N8 O4 Zn
• Calculated formula: C63 H75 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: 11.4019 ± 0.0004 Å
• b: 14.6741 ± 0.0005 Å
• c: 19.1194 ± 0.0008 Å
• α: 74.772 ± 0.002°
• β: 77.091 ± 0.002°
• γ: 78.2422 ± 0.0019°
• Cell volume: 2972.57 ± 0.19 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No