Information card for entry 4121120

Structure parameters

• Formula: C68.75 H78.5 B Cl1.5 N8 O4 Zn
• Calculated formula: C68.75 H78.5 B Cl1.5 N8 O4 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: 18.649 ± 0.005 Å
• b: 18.739 ± 0.004 Å
• c: 21.045 ± 0.006 Å
• α: 80.858 ± 0.009°
• β: 69.538 ± 0.014°
• γ: 86.514 ± 0.008°
• Cell volume: 6803 ± 3 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: 0.1183
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2379
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No