Information card for entry 4082690

Structure parameters

• Formula: C78 H59 N2 Ni
• Calculated formula: C78 H59 N2 Ni
• Title of publication: One-Pot, Single-Step, and Gram-Scale Synthesis of Mononuclear [(η6-arene)Ni(N-heterocyclic carbene)] Complexes: Useful Precursors of the Ni0‒NHC Unit
• Authors of publication: Hoshimoto, Yoichi; Hayashi, Yukari; Suzuki, Haruka; Ohashi, Masato; Ogoshi, Sensuke
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1276
• a: 20.0859 ± 0.0015 Å
• b: 24.0588 ± 0.0016 Å
• c: 28.841 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13937.2 ± 1.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2306
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No