Information card for entry 4127733

Structure parameters

• Formula: C128 H110 Cl6 N32 Ni4 O36
• Calculated formula: C128 H104 Cl6 N32 Ni4 O36
• Title of publication: Metal-Organic Capsules with NADH Mimics as Switchable Selectivity Regulators for Photocatalytic Transfer Hydrogenation.
• Authors of publication: Wei, Jianwei; Zhao, Liang; He, Cheng; Zheng, Sijia; Reek, Joost N. H.; Duan, Chunying
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12707 - 12716
• a: 20.0754 ± 0.0016 Å
• b: 20.0754 ± 0.0016 Å
• c: 22.1042 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8908.5 ± 1.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No