Information card for entry 4114198

Structure parameters

• Formula: C113.37 H126.74 B2 Cl4.74 N12 O4 Zn2
• Calculated formula: C114 H128 B2 Cl6 N12 O4 Zn2
• Title of publication: Trends in Exchange Coupling for Trimethylenemethane-Type Bis(semiquinone) Biradicals and Correlation of Magnetic Exchange with Mixed Valency for Cross-Conjugated Systems
• Authors of publication: David A. Shultz; Rosario M. Fico; Scot H. Bodnar; R. Krishna Kumar; Kira E. Vostrikova; Jeff W. Kampf; Paul D. Boyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11761 - 11771
• a: 19.2443 ± 0.0016 Å
• b: 25.525 ± 0.002 Å
• c: 24.118 ± 0.003 Å
• α: 90°
• β: 108.666 ± 0.01°
• γ: 90°
• Cell volume: 11224 ± 2 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 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: 0.092
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.09
• Goodness-of-fit parameter for significantly intense reflections: 1.55
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No