Information card for entry 2021736

Structure parameters

• Chemical name: 2-{(2<i>E</i>,4<i>E</i>,6<i>E</i>)-7-[4-(Dimethylamino)phenyl]hepta-2,4,6-trien-1-ylidene}malononitrile
• Formula: C18 H17 N3
• Calculated formula: C18 H17 N3
• SMILES: N#CC(=C/C=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: 13.6175 ± 0.0016 Å
• b: 11.6514 ± 0.0014 Å
• c: 19.723 ± 0.002 Å
• α: 90°
• β: 104.121 ± 0.002°
• γ: 90°
• Cell volume: 3034.7 ± 0.6 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: 0.059
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes