Information card for entry 4113447

Structure parameters

• Formula: C56 H69 B N8 Ni O4
• Calculated formula: C56 H69 B N8 Ni O4
• SMILES: [Ni]123(Oc4c(cc(cc4O1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)C(C)(C)C)[n]1n(c(C)cc1c1ccc(cc1)C(C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C
• Title of publication: Trends in Metal-Biradical Exchange Interaction for First-Row MII(Nitronyl Nitroxide-Semiquinone) Complexes
• Authors of publication: David A. Shultz; Kira E. Vostrikova; Scot H. Bodnar; Hyun-Joo Koo; Myung-Hwan Whangbo; Martin L. Kirk; Ezra C. Depperman; Jeff W. Kampf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1607 - 1617
• a: 12.1536 ± 0.0009 Å
• b: 13.2557 ± 0.001 Å
• c: 17.3931 ± 0.0012 Å
• α: 96.801 ± 0.001°
• β: 107.518 ± 0.001°
• γ: 98.335 ± 0.001°
• Cell volume: 2604.6 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No