Information card for entry 7042201

Structure parameters

• Formula: C128 H149 N40 Ni4 O24 S12.5
• Calculated formula: C128 H137 N40 Ni4 O24 S12.5
• Title of publication: A thiourea-functionalized metal-organic macrocycle for the catalysis of Michael additions and prominent size-selective effect.
• Authors of publication: Yang, Lu; Zhao, Liang; Zhou, Zhen; He, Cheng; Sun, Hui; Duan, Chunying
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 4086 - 4092
• a: 31.3107 ± 0.0019 Å
• b: 31.3107 ± 0.0019 Å
• c: 145.863 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 123840 ± 19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.2916
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No