Information card for entry 1550871

Structure parameters

• Formula: C26 H40 N2 Ni O P2
• Calculated formula: C26 H40 N2 Ni O 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)N=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: 13.2521 ± 0.0009 Å
• b: 13.1173 ± 0.0008 Å
• c: 31.732 ± 0.002 Å
• α: 90°
• β: 93.841 ± 0.003°
• γ: 90°
• Cell volume: 5503.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No