Information card for entry 4513498

Structure parameters

• Formula: C39 H12 Cl4 Cu F15 N4
• Calculated formula: C39 H12 Cl4 Cu F15 N4
• SMILES: C1(=c2ccc3C(=c4ccc5=c6ccc7=C(c8ccc1n8[Cu](=[n]45)(n67)[n]23)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by Copper Corroles
• Authors of publication: Lei, Haitao; Fang, Huayi; Han, Yongzhen; Lai, Wenzhen; Fu, Xuefeng; Cao, Rui
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 5145
• a: 13.6323 ± 0.0004 Å
• b: 13.187 ± 0.0004 Å
• c: 21.0645 ± 0.0006 Å
• α: 90°
• β: 105.96 ± 0.001°
• γ: 90°
• Cell volume: 3640.78 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No