Information card for entry 7122307

Structure parameters

• Formula: C44 H46 N10
• Calculated formula: C44 H46 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: 12.546 ± 0.003 Å
• b: 27.351 ± 0.006 Å
• c: 11.169 ± 0.002 Å
• α: 90°
• β: 93.95 ± 0.03°
• γ: 90°
• Cell volume: 3823.5 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.63 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No