Information card for entry 4114200

Structure parameters

• Formula: C108 H128 B2 Cl4 N12 O4 Zn2
• Calculated formula: C108 H128 B2 Cl4 N12 O4 Zn2
• SMILES: [BH]12n3[n](c(cc3C)c3ccc(cc3)C(C)C)[Zn]3([n]4n1c(C)cc4c1ccc(cc1)C(C)C)([n]1n2c(C)cc1c1ccc(cc1)C(C)C)Oc1cc(cc(c1O3)C(C)(C)C)C(=C1C2CCC1CC2)c1cc2c(c(c1)C(C)(C)C)O[Zn]13([n]4n([BH](n5[n]1c(cc5C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C)c(C)cc4c1ccc(cc1)C(C)C)O2.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: 32.376 ± 0.002 Å
• b: 18.979 ± 0.0012 Å
• c: 18.4471 ± 0.0012 Å
• α: 90°
• β: 116.337 ± 0.003°
• γ: 90°
• Cell volume: 10158.5 ± 1.1 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2638
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No