Information card for entry 4308281

Structure parameters

• Formula: C36 H56 F12 N4 Ni O2 P2
• Calculated formula: C36.004 H56.008 F12 N4 Ni O2.001 P2
• Title of publication: Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)2]z (z= 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study
• Authors of publication: Nicoleta Muresan; Krzysztof Chlopek; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5327 - 5337
• a: 12.5937 ± 0.0004 Å
• b: 19.4208 ± 0.0006 Å
• c: 18.12 ± 0.0006 Å
• α: 90°
• β: 109.208 ± 0.005°
• γ: 90°
• Cell volume: 4185.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No