Information card for entry 4114199

Structure parameters

• Formula: C113.5 H141 B2 Cl N12 O4 Zn2
• Calculated formula: C113 H140 B2 N12 O4 Zn2
• SMILES: [Zn]123(Oc4c(O1)c1c(cc4C(C)(C)C)C4=C(C(c5c6O[Zn]78(Oc6c(cc45)C(C)(C)C)[n]4n([BH](n5[n]7c(cc5C)c5ccc(cc5)C(C)C)n5[n]8c(cc5C)c5ccc(cc5)C(C)C)c(C)cc4c4ccc(cc4)C(C)C)(C)C)C1(C)C)[n]1n([BH](n4[n]2c(cc4C)c2ccc(cc2)C(C)C)n2[n]3c(cc2C)c2ccc(cc2)C(C)C)c(C)cc1c1ccc(cc1)C(C)C.CCCCCCC
• 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: 18.2397 ± 0.0013 Å
• b: 18.3714 ± 0.0014 Å
• c: 18.363 ± 0.0013 Å
• α: 81.61 ± 0.004°
• β: 67.429 ± 0.003°
• γ: 70.397 ± 0.003°
• Cell volume: 5351.6 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1488
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No