Information card for entry 2006367

Structure parameters

• Common name: 1-(8,8-Dicyanoheptafulven-3-yl)aza-15-crown-5 Ether
• Chemical name: N-(5-Dicyanomethylenecyclohepta-1,3,6- trienyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
• Formula: C20 H25 N3 O4
• Calculated formula: C20 H25 N3 O4
• SMILES: N#CC(=C1C=CC=C(C=C1)N1CCOCCOCCOCCOCC1)C#N
• Title of publication: 1-(8,8-Dicyanoheptafulven-3-yl)aza-15-crown-5 Ether
• Authors of publication: Kubo, Kanji; Kato, Nobuo; Mori, Akira; Takeshita, Hitoshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1136 - 1137
• a: 14.33 ± 0.001 Å
• b: 16.39 ± 0.003 Å
• c: 8.484 ± 0.001 Å
• α: 90°
• β: 97.4 ± 0.01°
• γ: 90°
• Cell volume: 1976 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1491
• Weighted residual factors for significantly intense reflections: 0.1354
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No