Information card for entry 4127351

Structure parameters

• Formula: C18 H27 N11 Ni O6
• Calculated formula: C18 H27 N11 Ni O6
• SMILES: [Ni]123([n]4c(c([nH]c4)C)C=[N]1C)([N](=Cc1[n]2c[nH]c1C)C)[N](=Cc1n3c[nH+]c1C)C.O=N(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Fine-Tuning Apertures of Metal-Organic Cages: Encapsulation of Carbon Dioxide in Solution and Solid State.
• Authors of publication: Zhang, Xiang; Dong, Xia; Lu, Weigang; Luo, Dong; Zhu, Xiao-Wei; Li, Xue; Zhou, Xiao-Ping; Li, Dan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11621 - 11627
• a: 13.2775 ± 0.0005 Å
• b: 12.4308 ± 0.0004 Å
• c: 15.8978 ± 0.0007 Å
• α: 90°
• β: 98.606 ± 0.004°
• γ: 90°
• Cell volume: 2594.39 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No