Information card for entry 7006154

Structure parameters

• Formula: C60 H90 N4 Ni
• Calculated formula: C60 H90 N4 Ni
• Title of publication: Neutral bis(1,4-diaza-1,3-butadiene)nickel complexes and their corresponding monocations: molecular and electronic structures. A combined experimental and density functional theoretical study.
• Authors of publication: Muresan, Nicoleta; Weyhermüller, Thomas; Wieghardt, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 39
• Pages of publication: 4390 - 4398
• a: 13.1901 ± 0.0006 Å
• b: 13.892 ± 0.0006 Å
• c: 14.9786 ± 0.0006 Å
• α: 93.853 ± 0.003°
• β: 93.563 ± 0.003°
• γ: 94.205 ± 0.003°
• Cell volume: 2724.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No