Information card for entry 4111493

Structure parameters

• Formula: C40.72 H55.46 N5 Na O9.37
• Calculated formula: C38 H49.691 N5 Na O8
• SMILES: C1N2CC[O]3CC[O]4CCN(CC[O](CC[O]5C1)[Na]1345[O]=NO1)Cc1cccc(NC(=O)c3cc(C(C)(C)C)cc(c3)C(=O)Nc3cccc(c3)C2)c1
• 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: 13.1842 ± 0.0002 Å
• b: 13.3913 ± 0.0002 Å
• c: 25.3011 ± 0.0005 Å
• α: 76.996 ± 0.001°
• β: 77.41 ± 0.001°
• γ: 72.797 ± 0.001°
• Cell volume: 4102.34 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No