Information card for entry 7122306

Structure parameters

• Formula: C44 H45.98 N10
• Calculated formula: C44 H45.98 N10
• Title of publication: Triazole-bearing calixpyrroles: strong halide binding affinities through multiple N-H and C-H hydrogen bonds.
• Authors of publication: Kim, Hyeongcheol; Hong, Kyeong-Im; Lee, Jeong Heon; Kang, Philjae; Choi, Moon-Gun; Jang, Woo-Dong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 77
• Pages of publication: 10863 - 10865
• a: 12.5203 ± 0.0006 Å
• b: 19.8938 ± 0.001 Å
• c: 16.988 ± 0.0009 Å
• α: 90°
• β: 102.163 ± 0.002°
• γ: 90°
• Cell volume: 4136.3 ± 0.4 ų
• Cell temperature: 304.6 K
• Ambient diffraction temperature: 304.6 K
• Number of distinct elements: 3
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No