Information card for entry 4333245

Structure parameters

• Formula: C18 H32 N18 Ni3 O18
• Calculated formula: C18 H32 N18 Ni3 O18
• SMILES: C[OH][Ni]12([N]3C(=[NH][Ni]4(NC=3n3ccc[n]23)[NH]=C2[N]3=C(N4)n4ccc[n]4[Ni]3([n]3cccn23)([OH]C)([OH2])[OH2])n2ccc[n]12)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Isolation of a Pentadentate Ligand and Stepwise Synthesis, Structures, and Magnetic Properties of a New Family of Homo- and Heterotrinuclear Complexes
• Authors of publication: Zheng, Ling-Ling; Zhang, Wei-Xiong; Qin, Lian-Jing; Leng, Ji-Dong; Lu, Jun-Xian; Tong, Ming-Liang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9548 - 9557
• a: 7.959 ± 0.001 Å
• b: 9.275 ± 0.004 Å
• c: 13.231 ± 0.004 Å
• α: 79.18 ± 0.03°
• β: 72.88 ± 0.02°
• γ: 70.78 ± 0.02°
• Cell volume: 876.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No