Information card for entry 1513902

Structure parameters

• Formula: C60 H71 B N4 Ni2 O7
• Calculated formula: C60 H71 B N4 Ni2 O7
• SMILES: [Ni]1234[O]=C(O[Ni]56([O]=C(O1)c1ccccc1)([O]2C(C[N]6(C)CCC[N]5(C)C)C[N]3(CCC[N]4(C)C)C)[O]=C(O)c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and structures of dinickel(II) complexes with a binucleating ligand, N,N'-bis[3-(N,N-dimethyl)aminopropyl]-N,N'-dimethyl-1,3-diamino-2-hydroxypropane (HL1), and investigation of carboxylic acid capture assisted by intramolecular hydrogen bonding
• Authors of publication: Mochizuki, Katsura; Takahashi, Junpei
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Journal volume: 414
• Pages of publication: 27 - 32
• a: 19.727 ± 0.006 Å
• b: 12.982 ± 0.004 Å
• c: 22.528 ± 0.008 Å
• α: 90°
• β: 99.673 ± 0.003°
• γ: 90°
• Cell volume: 5687 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No