Information card for entry 4114202

Structure parameters

• Formula: C114.5 H142 B2 Cl9 N12 O4 Zn2
• Calculated formula: C114 H140 B2 Cl8 N12 O4 Zn2
• SMILES: [Zn]123(Oc4cc(cc(c4O1)C(C)(C)C)C(=C\1C4CCCCC1CCCC4)\c1cc4O[Zn]56(Oc4c(c1)C(C)(C)C)[n]1c(cc(C)n1[BH](n1c(C)cc(c4ccc(cc4)C(C)C)[n]51)n1c(C)cc(c4ccc(cc4)C(C)C)[n]61)c1ccc(cc1)C(C)C)[n]1c(cc(C)n1[BH](n1c(C)cc(c4ccc(cc4)C(C)C)[n]21)n1c(C)cc(c2ccc(cc2)C(C)C)[n]31)c1ccc(cc1)C(C)C.ClCCl.ClCCl.ClCCl.ClCCl
• 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: 15.8309 ± 0.0015 Å
• b: 18.2583 ± 0.0018 Å
• c: 24.387 ± 0.002 Å
• α: 100.534 ± 0.003°
• β: 96.673 ± 0.003°
• γ: 113.552 ± 0.003°
• Cell volume: 6211.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1136
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.599
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No