Information card for entry 1550465

Structure parameters

• Formula: C52 H15 Cl2 F20 Ga N4 O2
• Calculated formula: C52 H15 Cl2 F20 Ga N4 O2
• SMILES: [Ga]123(OC(=O)c4ccccc4)n4c5=C(c6[n]2c(=C(c2n3c(C(=c3[n]1c(C(=c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F.ClCCl
• Title of publication: Electrocatalytic hydrogen evolution with gallium hydride and ligand-centered reduction
• Authors of publication: Wang, Ni; Lei, Haitao; Zhang, Zongyao; Li, Jianfeng; Zhang, Wei; Cao, Rui
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.125 ± 0.003 Å
• b: 17.799 ± 0.003 Å
• c: 21.46 ± 0.004 Å
• α: 90°
• β: 106.821 ± 0.007°
• γ: 90°
• Cell volume: 4798.8 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No