Information card for entry 7152269

Structure parameters

• Formula: C26 H37.5 Br2 N4 O4
• Calculated formula: C26 H37.5 Br2 N4 O4
• Title of publication: Tetrakis(methylimidazole) and tetrakis(methylimidazolium) calix[4]arenes: competitive anion binding and deprotonation.
• Authors of publication: Bullough, Emma K.; Kilner, Colin A.; Little, Marc A.; Willans, Charlotte E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 2824 - 2829
• a: 17.58 ± 0.002 Å
• b: 39.483 ± 0.005 Å
• c: 11.7189 ± 0.0015 Å
• α: 90°
• β: 130.147 ± 0.004°
• γ: 90°
• Cell volume: 6217.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No