Information card for entry 2219665

Structure parameters

• Chemical name: 2-{3-Cyano-5,5-dimethyl-4-[6-(pyrrolidin-1-yl)hexa-1,3,5-trienyl]-2,5-dihydro- 2-furylidene}malononitrile
• Formula: C20 H20 N4 O
• Calculated formula: C20 H20 N4 O
• SMILES: O1C(C(=C(C1=C(C#N)C#N)C#N)/C=C/C=C/C=C/N1CCCC1)(C)C
• Title of publication: 2-{3-Cyano-5,5-dimethyl-4-[6-(pyrrolidin-1-yl)hexa-1,3,5-trienyl]-2,5-dihydro-2-furylidene}malononitrile
• Authors of publication: Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2036 - o2037
• a: 12.6766 ± 0.0013 Å
• b: 11.7603 ± 0.0013 Å
• c: 24.164 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3602.4 ± 0.7 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes