Information card for entry 1513901

Structure parameters

• Formula: C48 H71 B N4 Ni2 O7
• Calculated formula: C48 H71 B N4 Ni2 O7
• SMILES: [Ni]1234([O]5[Ni]6([O]=C(O3)CC)([N](CC5C[N]4(C)CCC[N]2(C)C)(C)CCC[N]6(C)C)[O]=C(O1)CC)[O]=C(O)CC.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: 10.932 ± 0.0014 Å
• b: 13.07 ± 0.006 Å
• c: 18.723 ± 0.005 Å
• α: 72.14 ± 0.03°
• β: 76.146 ± 0.015°
• γ: 82.73 ± 0.02°
• Cell volume: 2468.1 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No