Information card for entry 4321715

Structure parameters

• Formula: C56 H69 B N8 O4 Zn
• Calculated formula: C56 H69 B N8 O4 Zn
• SMILES: [Zn]123(Oc4c(cc(cc4O1)C1=N(=O)C(C(C)(C)[N]1=O)(C)C)C(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
• Title of publication: Synthesis and Structure of a Complex Having a Quartet Ground State with Three Entirely Different Spin Carriers: Nitronyl Nitroxide, o-Semiquinone, and CuII
• Authors of publication: David A. Shultz; Scot H. Bodnar; Kira E. Vostrikova; Jeff W. Kampf
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 6091 - 6093
• a: 12.5781 ± 0.0012 Å
• b: 17.7408 ± 0.0017 Å
• c: 24.44 ± 0.002 Å
• α: 90°
• β: 98.24 ± 0.002°
• γ: 90°
• Cell volume: 5397.4 ± 0.9 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No