Information card for entry 4114201

Structure parameters

• Formula: C111 H133 B2 Cl4 N12 O4 Zn2
• Calculated formula: C111 H133 B2 Cl4 N12 O4 Zn2
• SMILES: [Zn]123(Oc4cc(cc(c4O1)C(C)(C)C)C(c1cc4O[Zn]56(Oc4c(c1)C(C)(C)C)[n]1n(c(C)cc1c1ccc(cc1)C(C)C)[BH](n1[n]5c(cc1C)c1ccc(cc1)C(C)C)n1[n]6c(cc1C)c1ccc(cc1)C(C)C)=C1C4CC5CC1CC(C4)C5)[n]1n(c(C)cc1c1ccc(cc1)C(C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C.C(Cl)Cl.C(Cl)Cl
• 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: 13.3366 ± 0.0013 Å
• b: 18.8734 ± 0.0018 Å
• c: 27.555 ± 0.003 Å
• α: 106.665 ± 0.002°
• β: 96.63 ± 0.002°
• γ: 104.208 ± 0.002°
• Cell volume: 6310.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 158 ± 2 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: 0.117
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2774
• Weighted residual factors for all reflections included in the refinement: 0.285
• Goodness-of-fit parameter for all reflections included in the refinement: 2.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No