Information card for entry 4319208

Structure parameters

• Formula: C101 H120 B2 N12 O6 Zn2
• Calculated formula: C101 H120 B2 N12 O6 Zn2
• SMILES: [Zn]123([OH]c4cc(cc(c4O1)C(C)(C)C)C(=O)c1cc4O[Zn]56(Oc4c(c1)C(C)(C)C)[n]1n(c(cc1c1ccc(cc1)C(C)C)C)[BH](n1[n]5c(cc1C)c1ccc(cc1)C(C)C)n1[n]6c(cc1C)c1ccc(cc1)C(C)C)[n]1n(c(cc1c1ccc(cc1)C(C)C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C.OCC
• Title of publication: Molecular Structures of Carbonyl-Linked Bis(dioxolene) Complexes: Can a Carbonyl Group Act as an Effective Ferromagnetic Coupler?
• Authors of publication: David A. Shultz; Scot H. Bodnar; R. Krishna Kumar; Hyoyoung Lee; Jeff W. Kampf
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 546 - 549
• a: 13.6624 ± 0.0002 Å
• b: 13.8092 ± 0.0001 Å
• c: 26.6234 ± 0.0001 Å
• α: 96.691 ± 0.001°
• β: 91.856 ± 0.001°
• γ: 109.019 ± 0.001°
• Cell volume: 4703.15 ± 0.09 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1631
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No