Information card for entry 7208927

Structure parameters

• Formula: C60 H124 Cl2 N25 O41 Pr
• Calculated formula: C60 H72 Cl2 N25 O20 Pr
• Title of publication: Macrocycle-based metal ion complexation: a study of the lanthanide contraction effect towards hexacyclohexanocucurbit[6]uil
• Authors of publication: Qin, Xiao; Ni, Xin-Long; Hu, Jing-Xu; Chen, Kai; Zhang, Yun-Qian; Redshaw, Carl; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 738
• a: 10.7042 ± 0.0006 Å
• b: 14.7774 ± 0.0008 Å
• c: 29.5216 ± 0.0016 Å
• α: 77.486 ± 0.002°
• β: 81.423 ± 0.002°
• γ: 69.116 ± 0.002°
• Cell volume: 4246 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No