Information card for entry 7711819

Structure parameters

• Formula: C16 H27 Cl2 N5 Ni O10
• Calculated formula: C16 H27 Cl2 N5 Ni O10
• SMILES: [Ni]1234([n]5ccccc5C[NH]4CC[NH]2CC[NH]3Cc2[n]1cccc2)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Modulating the electrocatalytic activity of mononuclear nickel complexes toward water oxidation by tertiary amine group
• Authors of publication: Chen, Xiaoli; Liao, Xuehong; Dai, Chang; Zhu, Lihong; Li, Hong; Yang, Xueli; Ruan, Zhijun; Liang, Xiangming; Lin, Junqi
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 8.5418 ± 0.0009 Å
• b: 10.8038 ± 0.001 Å
• c: 26.763 ± 0.003 Å
• α: 90°
• β: 92.943 ± 0.004°
• γ: 90°
• Cell volume: 2466.5 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No