Information card for entry 7043288

Structure parameters

• Formula: C60 H86 N4 Ni2 O2
• Calculated formula: C60 H86 N4 Ni2 O2
• SMILES: [Ni]12([N](c3c(C(C)C)cccc3C(C)C)=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)[O]1[Ni]3([N](=C(C(=[N]3c3c(C(C)C)cccc3C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)[O]=C(C21C)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: 13.99 ± 0.002 Å
• b: 22.73 ± 0.004 Å
• c: 19.155 ± 0.003 Å
• α: 90°
• β: 109.14 ± 0.002°
• γ: 90°
• Cell volume: 5754.4 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No