Information card for entry 7111158

Structure parameters

• Formula: C126 H160 B2 N12 O8.25 Zn2
• Calculated formula: C126 H160 B2 N12 O8.25 Zn2
• Title of publication: Molecular structure of and exchange coupling in a bis(semiquinone) complex
• Authors of publication: Shultz, David A.; Bodnar, Scot H.; Kampf, Jeff W.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 93
• a: 38.11 ± 0.004 Å
• b: 18.827 ± 0.002 Å
• c: 38.448 ± 0.004 Å
• α: 90°
• β: 118.546 ± 0.002°
• γ: 90°
• Cell volume: 24233 ± 4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.1618
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No