Information card for entry 1553063

Structure parameters

• Formula: C77 H89 Br4 Cl3 F8 I4 N4 O8
• Calculated formula: C76.74 H88.24 Br4 Cl2.22 F8 I4 N4 O8
• Title of publication: N-Alkyl ammonium resorcinarene salts: multivalent halogen-bonded deep-cavity cavitands
• Authors of publication: Beyeh, N. Kodiah; Valkonen, Arto; Bhowmik, Sandip; Pan, Fangfang; Rissanen, K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 340
• a: 18.4165 ± 0.0003 Å
• b: 18.4165 ± 0.0003 Å
• c: 27.9044 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9464.3 ± 0.3 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.3
• Weighted residual factors for all reflections included in the refinement: 0.3286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No