Information card for entry 4088791

Structure parameters

• Formula: C61 H79 Cl N4 Ni2
• Calculated formula: C61 H79 Cl N4 Ni2
• SMILES: [Ni]12([Ni]([Cl]1)([c]12ccc(cc1)C)=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: Dinuclear Systems in the Efficient Nickel-Catalyzed Kumada‒Tamao‒Corriu Cross-Coupling of Aryl Halides
• Authors of publication: Matsubara, Kouki; Yamamoto, Hitomi; Miyazaki, Satoshi; Inatomi, Takahiro; Nonaka, Keita; Koga, Yuji; Yamada, Yuji; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 255
• a: 11.8561 ± 0.0014 Å
• b: 23.765 ± 0.003 Å
• c: 20.443 ± 0.002 Å
• α: 90°
• β: 106.44 ± 0.001°
• γ: 90°
• Cell volume: 5524.5 ± 1.1 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 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: 0.0658
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No