Information card for entry 2001728

Structure parameters

• Formula: C17 H24 N4 O4
• Calculated formula: C17 H24 N4 O4
• SMILES: N#CCCOCC(COCCC#N)(COCCC#N)COCCC#N
• Title of publication: 5,5-Bis(4-cyano-2-oxabutyl)-1,9-dicyano-3,7-dioxanonane
• Authors of publication: Newkome, G. R.; Weis, C. D.; Lin, X.; Fronczek, F. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 998 - 1000
• a: 21.693 ± 0.006 Å
• b: 5.762 ± 0.002 Å
• c: 16.404 ± 0.004 Å
• α: 90°
• β: 107.05 ± 0.02°
• γ: 90°
• Cell volume: 1960.3 ± 1 ų
• Cell temperature: 301 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for significantly intense reflections: 3.504
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No