Information card for entry 7043287

Structure parameters

• Formula: C42 H60 N2 Ni O2
• Calculated formula: C42 H60 N2 Ni O2
• SMILES: [Ni]12(Oc3c(O1)cc(cc3C(C)(C)C)C(C)(C)C)[N](=C(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Noninnocent ligands: heteroleptic nickel complexes with α-diimine and 1,2-diketone derivatives
• Authors of publication: Yang, Hong; Zhao, Yanxia; Liu, Bin; Su, Ji-Hu; Fedushkin, Igor L.; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.551 ± 0.002 Å
• b: 16.226 ± 0.003 Å
• c: 22.289 ± 0.004 Å
• α: 90°
• β: 106.116 ± 0.002°
• γ: 90°
• Cell volume: 4708.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No