Information card for entry 4086919

Structure parameters

• Formula: C36 H47 N5 Ni O2
• Calculated formula: C36 H47 N5 Ni O2
• SMILES: [Ni]12(=C3N(C=CN3CCCC)c3cc(cc4c5c(n1c34)c(N1C=2N(C=C1)CCCC)cc(c5)C(C)(C)C)C(C)(C)C)OC(=O)C
• Title of publication: Nickel-Catalyzed Coupling of Carbon Dioxide with Cyclohexene Oxide by Well-Characterized Bis(N-Heterocyclic Carbene) Carbazolide Complexes
• Authors of publication: Lee, Ting-Yu; Lin, Yi-Jen; Chang, Yuan-Zhen; Huang, Li-Shin; Ko, Bao-Tsan; Huang, Jui-Hsien
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 16.1107 ± 0.0011 Å
• b: 15.4368 ± 0.0011 Å
• c: 13.7704 ± 0.0012 Å
• α: 90°
• β: 96.637 ± 0.004°
• γ: 90°
• Cell volume: 3401.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No