Information card for entry 7006153

Structure parameters

• Formula: C38 H44 N4 Ni
• Calculated formula: C38 H44 N4 Ni
• SMILES: [Ni]12([N](=C(C=[N]1c1c(cccc1C)C)C)c1c(cccc1C)C)[N](=C(C=[N]2c1c(cccc1C)C)C)c1c(cccc1C)C
• 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: 11.3674 ± 0.0008 Å
• b: 11.834 ± 0.0008 Å
• c: 13.8385 ± 0.0009 Å
• α: 65.052 ± 0.005°
• β: 80.316 ± 0.005°
• γ: 77.999 ± 0.005°
• Cell volume: 1644.2 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No