Information card for entry 4332322

Structure parameters

• Formula: C70 H95 N5 Ni
• Calculated formula: C70 H95 N5 Ni
• Title of publication: Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt ContainingN,N‘-Disubstituted, Bulkyo-Diiminobenzosemiquinonate(1−) π-Radical Ligands
• Authors of publication: Chłopek, Krzysztof; Bothe, Eberhard; Neese, Frank; Weyhermüller, Thomas; Wieghardt, Karl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6298 - 6307
• a: 24.3092 ± 0.0008 Å
• b: 15.1637 ± 0.0005 Å
• c: 18.585 ± 0.0006 Å
• α: 90°
• β: 109.59 ± 0.01°
• γ: 90°
• Cell volume: 6454.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No