Information card for entry 4121122

Structure parameters

• Formula: C61.08 H75.34 B N8 O5.09 S Zn
• Calculated formula: C61.088 H75.352 B N8 O5.088 S Zn
• Title of publication: Superexchange Contributions to Distance Dependence of Electron Transfer/Transport: Exchange and Electronic Coupling in Oligo(para-Phenylene)- and Oligo(2,5-Thiophene)-Bridged Donor-Bridge-Acceptor Biradical Complexes
• Authors of publication: Martin L. Kirk; David A. Shultz; Daniel E. Stasiw; Geoffrey F. Lewis; Guangbin Wang; Candice L. Brannen; Roger D. Sommer; Paul D. Boyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17144 - 17154
• a: 13.892 ± 0.003 Å
• b: 14.795 ± 0.003 Å
• c: 17.661 ± 0.003 Å
• α: 107.885 ± 0.007°
• β: 99.167 ± 0.007°
• γ: 114.878 ± 0.006°
• Cell volume: 2953.8 ± 1.1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.247
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No