Information card for entry 7006155

Structure parameters

• Formula: C19 H22 I2 N2 Ni
• Calculated formula: C19 H22 I2 N2 Ni
• SMILES: [Ni]1(I)(I)[N](=C(C=[N]1c1c(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: 7.0556 ± 0.0006 Å
• b: 8.2305 ± 0.0006 Å
• c: 18.017 ± 0.0012 Å
• α: 94.37 ± 0.004°
• β: 98.977 ± 0.004°
• γ: 98.2 ± 0.004°
• Cell volume: 1017.69 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No