Information card for entry 4507432

Structure parameters

• Formula: C100 H80 Cu4 N20 O22
• Calculated formula: C100 H80 Cu4 N20 O22
• SMILES: c12[n](c3ccccc3n1Cc1ccccc1)[Cu]1([O]3c4c2cc2c5[n](c6ccccc6n5Cc5ccccc5)[Cu]56([n]7c(n(c8c7cccc8)Cc7ccccc7)c7c8[O]5[Cu]([n]5c(n(c9c5cccc9)Cc5ccccc5)c8cc(c5[n]([Cu]3([n]3c(c4c2)n(c2c3cccc2)Cc2ccccc2)(ON(=[O]1)=O)ON(=O)=O)c1ccccc1n5Cc1ccccc1)c7)(ON(=O)=O)(ON(=[O]6)=O)[OH2])ON(=O)=O)(ON(=O)=O)[OH2].C(#N)C.C(#N)C
• Title of publication: Nanosized Coordination Cages Incorporating Multiple Cu(I) Reactive Sites: Host‒Guest Modulated Catalytic Activity
• Authors of publication: He, Qi-Ting; Li, Xiang-Ping; Chen, Lian-Fen; Zhang, Li; Wang, Wei; Su, Cheng-Yong
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 1
• a: 13.373 ± 0.005 Å
• b: 13.767 ± 0.005 Å
• c: 14.926 ± 0.005 Å
• α: 104.973 ± 0.005°
• β: 103.729 ± 0.005°
• γ: 109.545 ± 0.005°
• Cell volume: 2338.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No