Information card for entry 4071962

Structure parameters

• Formula: C31 H38 N2 Ni O4
• Calculated formula: C31 H38 N2 Ni O4
• SMILES: [Ni]12([O]=C(C=C(O2)C)C)(OC(=CC(=[O]1)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C
• Title of publication: An Unsaturated Nickel(0) NHC Catalyst: Facile Preparation and Structure of Ni(0)(NHC)2, Featuring a Reduction Process from Ni(II)(NHC)(acac)2
• Authors of publication: Matsubara, Kouki; Miyazaki, Satoshi; Koga, Yuji; Nibu, Yoshinori; Hashimura, Takaaki; Matsumoto, Taisuke
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 6020
• a: 15.869 ± 0.008 Å
• b: 7.748 ± 0.004 Å
• c: 24.023 ± 0.012 Å
• α: 90°
• β: 98.136 ± 0.002°
• γ: 90°
• Cell volume: 2924 ± 3 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No