Information card for entry 1550869

Structure parameters

• Formula: C26 H40 N2 Ni O3 P2
• Calculated formula: C26 H40 N2 Ni O3 P2
• SMILES: [Ni]12([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)ON(=O)=O
• Title of publication: One metal is enough: A nickel complex reduces nitrate anions to nitrogen gas
• Authors of publication: Gwak, Jinseong; Ahn, Seihwan; Baik, Mu-Hyun; Lee, Yunho
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.5906 ± 0.0008 Å
• b: 10.646 ± 0.0005 Å
• c: 16.1974 ± 0.0009 Å
• α: 90°
• β: 102.863 ± 0.004°
• γ: 90°
• Cell volume: 2789 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No