Information card for entry 4121121

Structure parameters

• Common name: SQ-T-NN
• Formula: C64 H73 B N8 O4 S2 Zn
• Calculated formula: C64 H73 B N8 O4 S2 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: 20.6545 ± 0.0005 Å
• b: 16.4166 ± 0.0004 Å
• c: 21.3372 ± 0.0005 Å
• α: 90°
• β: 108.568 ± 0.001°
• γ: 90°
• Cell volume: 6858.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No