Information card for entry 7150739

Structure parameters

• Common name: Compound ege4v09
• Formula: C19 H27 N3 O6
• Calculated formula: C19 H27 N3 O6
• SMILES: O(C(=O)c1[n-]nc(c1)C(=O)OCC)CC.O(C)c1ccc(CC[NH3+])cc1OC
• Title of publication: Self-assembly of 3,5-bis(ethoxycarbonyl)pyrazolate anions and ammonium cations of β-phenylethylamine or homoveratrylamine into hetero-double-stranded helical structures
• Authors of publication: Reviriego, Felipe; Sanz, Ana; Navarro, Pilar; Latorre, Julio; García-España, Enrique; Liu-Gonzalez, Malva
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3212 - 3214
• a: 13.176 ± 0.0005 Å
• b: 5.436 ± 0.0002 Å
• c: 29.713 ± 0.001 Å
• α: 90°
• β: 99.289 ± 0.002°
• γ: 90°
• Cell volume: 2100.28 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1286
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No