Information card for entry 7150250

Structure parameters

• Formula: C46 H48 N4 O8
• Calculated formula: C46 H48 N4 O8
• Title of publication: Conformational properties of cyanomethoxy calix[4]arenes.
• Authors of publication: Danila, Crenguta; Böhmer, Volker; Bolte, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 3508 - 3513
• a: 10.3157 ± 0.0011 Å
• b: 12.4728 ± 0.0012 Å
• c: 17.753 ± 0.002 Å
• α: 99.611 ± 0.008°
• β: 103.81 ± 0.008°
• γ: 99.245 ± 0.008°
• Cell volume: 2138.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No