Information card for entry 4126434

Structure parameters

• Formula: C43 H52 N4 Ni2
• Calculated formula: C43 H52 N4 Ni2
• SMILES: [Ni]123456[Ni]789([n]%10c%11[n]2c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)ccc%11ccc%10C(=[N]7c1c(cccc1C(C)C)C(C)C)C)[CH]13=[CH]4C(CC81)[CH]5=[CH]69
• Title of publication: Catalytic Carbonylative Rearrangement of Norbornadiene via Dinuclear Carbon-Carbon Oxidative Addition.
• Authors of publication: Hartline, Douglas R.; Zeller, Matthias; Uyeda, Christopher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.9528 ± 0.0002 Å
• b: 20.2181 ± 0.0004 Å
• c: 14.3665 ± 0.0003 Å
• α: 90°
• β: 100.043 ± 0.0014°
• γ: 90°
• Cell volume: 3704.66 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No