Information card for entry 7156780

Structure parameters

• Formula: C47 H35 Cl5 N6 O4
• Calculated formula: C47 H35 Cl5 N6 O4
• Title of publication: Systematic rim cyano-functionalization of pillar[5]arene and corresponding host-guest property varieties.
• Authors of publication: Wang, Guo; Qiang, Hui; Guo, Yun-Zhe; Yang, Jie; Wen, Ke; Hu, Wei-Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4600 - 4604
• a: 11.8381 ± 0.0005 Å
• b: 12.1136 ± 0.0005 Å
• c: 16.2757 ± 0.0008 Å
• α: 91.438 ± 0.003°
• β: 99.204 ± 0.002°
• γ: 99.741 ± 0.002°
• Cell volume: 2267.44 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.1953
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.3011
• Weighted residual factors for all reflections included in the refinement: 0.36
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No