Information card for entry 4347293

Structure parameters

• Formula: C74 H86 Br Ga N2 Ni
• Calculated formula: C74 H86 Br Ga N2 Ni
• SMILES: [Br]1[Ga]2([Ni]34561[c]1([c]3([c]4([c]5([c]61c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(CC)cc1)c1ccc(cc1)CC)c1ccc(cc1)CC)[N](=C(C=C(N2c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: [Cp(Ar)Ni{Ga(nacnac)}]: An Open-Shell Nickel(I) Complex Supported by a Gallium(I) Carbenoid (Cp(Ar) = C5(C6H4-4-Et)5, nacnac = HC[C(Me)N-(C6H3)-2,6-iPr2]2).
• Authors of publication: Chakraborty, Uttam; Mühldorf, Bernd; van Velzen, Niels J. C.; de Bruin, Bas; Harder, Sjoerd; Wolf, Robert
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3075 - 3078
• a: 23.8919 ± 0.0004 Å
• b: 22.8702 ± 0.0004 Å
• c: 38.3227 ± 0.0007 Å
• α: 90°
• β: 97.7389 ± 0.0019°
• γ: 90°
• Cell volume: 20749.3 ± 0.6 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No