Information card for entry 7152268

Structure parameters

• Formula: C90 H88 Cl6 N16 O11
• Calculated formula: C90 H88 Cl6 N16 O11
• 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: 10.0579 ± 0.0008 Å
• b: 40.788 ± 0.003 Å
• c: 10.7646 ± 0.0009 Å
• α: 90°
• β: 101.688 ± 0.004°
• γ: 90°
• Cell volume: 4324.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No