Information card for entry 2219384

Structure parameters

• Chemical name: 2-{3-Cyano-5,5-dimethyl-4-[4-(pyrrolidin-1-yl)buta-1,3-dienyl]-2,5- dihydrofuran-2-ylidene}malononitrile dichloromethane solvate
• Formula: C19 H20 Cl2 N4 O
• Calculated formula: C19 H20 Cl2 N4 O
• SMILES: ClCCl.O1C(C(=C(C1=C(C#N)C#N)C#N)/C=C/C=C/N1CCCC1)(C)C
• Title of publication: 2-{3-Cyano-5,5-dimethyl-4-[4-(pyrrolidin-1-yl)buta-1,3-dienyl]-2,5-dihydrofuran-2-ylidene}malononitrile dichloromethane solvate
• Authors of publication: Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Robinson, Ward T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1715
• a: 6.8755 ± 0.0008 Å
• b: 16.8913 ± 0.0017 Å
• c: 16.6677 ± 0.0018 Å
• α: 90°
• β: 93.482 ± 0.008°
• γ: 90°
• Cell volume: 1932.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes