Information card for entry 4026640

Structure parameters

• Formula: C26 H37 N6 O8.5
• Calculated formula: C26 H37 N6 O8.5
• Title of publication: Hydrogen-Bond-Mediated Self-Assembly of 26-Membered Diaza Tetraester Crowns of 3,5-Disubstituted 1H-Pyrazole. Dimerization Study in the Solid State and in CDCl3 Solution
• Authors of publication: Felipe Reviriego; Pilar Navarro; Vicente J. Arán; Maria Luisa Jimeno; Enrique García-España; Julio Latorre; Maria J. R. Yunta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8223 - 8231
• a: 15.851 ± 0.0003 Å
• b: 31.365 ± 0.001 Å
• c: 13.622 ± 0.0004 Å
• α: 90°
• β: 119.405 ± 0.001°
• γ: 90°
• Cell volume: 5899.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No