Information card for entry 7034796

Structure parameters

• Formula: C158 H161.5 Cl8 Cu3.16 N31.5 O31.5 S8 Zn4.84
• Calculated formula: C128 H94 Cl8 Cu8 N24 O24 S8
• Title of publication: Mixed-metal metallocavitands: a new approach to tune their electrostatic potentials for controllable selectivity towards substituted benzene derivatives.
• Authors of publication: Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9370 - 9374
• a: 42.385 ± 0.009 Å
• b: 19.464 ± 0.004 Å
• c: 26.821 ± 0.005 Å
• α: 90°
• β: 118.36 ± 0.03°
• γ: 90°
• Cell volume: 19471 ± 9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.14
• Weighted residual factors for significantly intense reflections: 0.4177
• Weighted residual factors for all reflections included in the refinement: 0.4532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No