Information card for entry 1546349

Structure parameters

• Formula: C44 H8 F20 N4 Ni
• Calculated formula: C44 H8 F20 N4 Ni
• SMILES: [Ni]123n4c5=C(c6c(F)c(F)c(F)c(F)c6F)c6[n]1c(=C(c1c(F)c(F)c(F)c(F)c1F)c1n2c(C(=c2[n]3c(C(=c4cc5)c3c(F)c(F)c(F)c(F)c3F)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1)cc6
• 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: 15.4001 ± 0.0002 Å
• b: 15.4001 ± 0.0002 Å
• c: 15.3253 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3634.6 ± 0.12 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No