Information card for entry 7226068

Structure parameters

• Common name: [Ni2(NO3)3)(L-t-butyl)]
• Formula: C28 H37 N7 Ni2 O10
• Calculated formula: C28 H37 N7 Ni2 O10
• SMILES: [Ni]1234([O]5[Ni]67(ON(=[O]1)=O)(ON(=[O]6)=O)[N](Cc1c5c(cc(c1)C(C)(C)C)C[N]3(C)CCc1[n]4cccc1)(C)CCc1[n]7cccc1)ON(=[O]2)=O
• Title of publication: Role of para-substitution in controlling phosphatase activity of dinuclear NiII complexes of Mannich-base ligands: experimental and DFT studies†
• Authors of publication: Das, Debasis; Sanyal, Ria; Zhang, Xuepeng; Chakraborty, Prateeti; Mautner, Franz Andreas; Zhao, Cunyuan
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.148 ± 0.0005 Å
• b: 15.3628 ± 0.0005 Å
• c: 17.1155 ± 0.0006 Å
• α: 90°
• β: 111.275 ± 0.001°
• γ: 90°
• Cell volume: 3466.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No