Information card for entry 1546350

Structure parameters

• Formula: C43 H3 F20 N4 Ni O2
• Calculated formula: C43 H3 F20 N4 Ni O2
• Title of publication: Enhancing the Reactivity of Nickel(II) in Hydrogen Evolution Reactions (HER) by β-Hydrogenation of Porphyrinoid Ligands
• Authors of publication: Wu, Zhuo-Yan; Wang, Teng; Meng, Yin-Shan; Rao, Yu; Gao, Song; Zheng, Jie; Wang, Bing-Wu; Zhang, Jun-Long
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 15.3093 ± 0.0002 Å
• b: 15.3093 ± 0.0002 Å
• c: 15.8346 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3711.23 ± 0.12 ų
• Cell temperature: 180 ± 0.2 K
• Ambient diffraction temperature: 180 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No