Information card for entry 4111490

Structure parameters

• Formula: C40 H53 K N4 O9
• Calculated formula: C40 H53 K N4 O9
• Title of publication: Molecular Recognition of Trigonal Oxyanions Using a Ditopic Salt Receptor: Evidence for Anisotropic Shielding Surface around Nitrate Anion
• Authors of publication: Joseph M. Mahoney; Kenneth A. Stucker; Hua Jiang; Ian Carmichael; Nicole R. Brinkmann; Alicia M. Beatty; Bruce C. Noll; Bradley D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 2922 - 2928
• a: 14.3976 ± 0.0007 Å
• b: 20.3199 ± 0.0009 Å
• c: 14.8154 ± 0.0007 Å
• α: 90°
• β: 112.971 ± 0.001°
• γ: 90°
• Cell volume: 3990.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No