Information card for entry 2240829

Structure parameters

• Chemical name: 5^2^-[(5-Bromopentyl)oxy]-1^2^,1^14^,3^5^,5^5^-tetra-<i>tert</i>-butyl-1^7^,1^8^,1^9^,1^10^-tetrahydro-1^6^<i>H</i>,1^16^<i>H</i>-1(4,12)-dibenzo[<i>b</i>,<i>e</i>][1,7]dioxacyclododecina-3,5(1,3)-dibenzenacyclohexaphan-3^2^-ol
• Formula: C54 H72 Br O4
• Calculated formula: C54 H72 Br O4
• Title of publication: Crystal structure of a mono-bridged calix[4]arene
• Authors of publication: Hailu, Shimelis T.; Butcher, Ray J.; Hudrlik, Paul F.; Hudrlik, Anne M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 772 - 775
• a: 34.73 ± 0.005 Å
• b: 14.7386 ± 0.0007 Å
• c: 25.903 ± 0.004 Å
• α: 90°
• β: 132.36 ± 0.02°
• γ: 90°
• Cell volume: 9797 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.3039
• Weighted residual factors for all reflections included in the refinement: 0.337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes