Information card for entry 1513904

Structure parameters

• Formula: C45 H64 B N3 Ni2 O9
• Calculated formula: C45 H64 B N3 Ni2 O9
• SMILES: [Ni]1234([O]5[Ni]67([O](CC[N]7(CC5C[N]4(CCC[N]3(C)C)C)CC[O]6C)C)([O]=C(O1)C)OC(=[O]2)C)[O]=C(O)C.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: 9.981 ± 0.005 Å
• b: 14.789 ± 0.008 Å
• c: 16.927 ± 0.008 Å
• α: 105.908 ± 0.008°
• β: 90.358 ± 0.004°
• γ: 106.792 ± 0.005°
• Cell volume: 2291 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No