Information card for entry 1513899

Structure parameters

• Formula: C45 H65 B N4 Ni2 O7
• Calculated formula: C45 H65 B N4 Ni2 O7
• SMILES: [Ni]1234[O]5[Ni]6([O]=C(O1)C)(OC(=[O]2)C)([O]=C(O)C)[N](CCC[N]6(CC5C[N]4(C)CCC[N]3(C)C)C)(C)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: 14.569 ± 0.01 Å
• b: 9.687 ± 0.004 Å
• c: 33.624 ± 0.004 Å
• α: 90°
• β: 106.47 ± 0.02°
• γ: 90°
• Cell volume: 4551 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1769
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No