Information card for entry 2021735

Structure parameters

• Chemical name: 2-{5-[4-(Dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile
• Formula: C16 H15 N3
• Calculated formula: C16 H15 N3
• SMILES: N#CC(=C\C=C\C=C\c1ccc(N(C)C)cc1)C#N
• Title of publication: Synthesis, crystal structure studies and solvatochromic behaviour of two 2-{5-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile derivatives
• Authors of publication: Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1175 - 1181
• a: 16.9417 ± 0.0003 Å
• b: 7.45114 ± 0.00013 Å
• c: 23.0287 ± 0.0004 Å
• α: 90°
• β: 104.983 ± 0.0018°
• γ: 90°
• Cell volume: 2808.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes