Information card for entry 1550409

Structure parameters

• Formula: C48 H36 Cu F12 N8 O14.13 S4
• Calculated formula: C48 H36 Cu F12 N8 O14.1333 S4
• Title of publication: Low overpotential water oxidation at neutral pH catalyzed by a copper(II) porphyrin
• Authors of publication: Liu, Yanju; Han, Yongzhen; Zhang, Zongyao; Zhang, Wei; Lai, Wenzhen; Wang, Yong; Cao, Rui
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.1504 ± 0.0011 Å
• b: 16.2726 ± 0.0012 Å
• c: 17.8745 ± 0.0013 Å
• α: 99.297 ± 0.003°
• β: 112.765 ± 0.002°
• γ: 102.854 ± 0.002°
• Cell volume: 4059.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.247
• Weighted residual factors for all reflections included in the refinement: 0.2578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No