Information card for entry 4071963

Structure parameters

• Formula: C54 H72 N4 Ni
• Calculated formula: C54 H72 N4 Ni
• SMILES: [Ni](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 12.734 ± 0.003 Å
• b: 26.979 ± 0.005 Å
• c: 14.039 ± 0.003 Å
• α: 90°
• β: 92.5494 ± 0.0005°
• γ: 90°
• Cell volume: 4818.3 ± 1.8 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No