Information card for entry 7110932

Structure parameters

• Common name: resorcarene
• Chemical name: 4,6,10,12,16,18,22,24-Octahydroxy-2,8,14,20-(tetraethyl)calix[4]arene
• Formula: C78 H80 Br N O31.63
• Calculated formula: C78 H80 Br N O31.62
• Title of publication: Encapsulation of Et3N±-H···OH2 in a hydrogen-bonded resorcarene capsule
• Authors of publication: Shivanyuk, Alexander; Rissanen, Kari; Kolehmainen, Erkki
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1107
• a: 20.262 ± 0.0005 Å
• b: 20.262 ± 0.0005 Å
• c: 43.104 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17696.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No