Information card for entry 7123703

Structure parameters

• Formula: C129 H175 Co3 N20 O17 S12
• Calculated formula: C129 H171 Co3 N20 O17 S12
• Title of publication: Negatively charged metal-organic hosts with cobalt dithiolene species: Improving PET processes for light-driven proton reduction through host-guest electrostatic interactions
• Authors of publication: Cai, Junkai; Zhao, Liang; Wei, Jianwei; He, Cheng; Long, Saran; Duan, Chunying
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.8759 ± 0.0013 Å
• b: 19.6896 ± 0.0018 Å
• c: 28.663 ± 0.003 Å
• α: 109.279 ± 0.003°
• β: 93.004 ± 0.004°
• γ: 105.142 ± 0.004°
• Cell volume: 7052.2 ± 1.2 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No