Information card for entry 4122846

Structure parameters

• Formula: C21 H19 N3
• Calculated formula: C21 H19 N3
• SMILES: c1(c(c(cn(c1=N)CCC)c1ccccc1)c1ccccc1)C#N
• Title of publication: Ylidenemalononitrile enamines as fluorescent "turn-on" indicators for primary amines.
• Authors of publication: Longstreet, Ashley R.; Jo, Minyoung; Chandler, Rebecca R.; Hanson, Kenneth; Zhan, Naiqian; Hrudka, Jeremy J.; Mattoussi, Hedi; Shatruk, Michael; McQuade, D. Tyler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15493 - 15496
• a: 11.116 ± 0.003 Å
• b: 16.755 ± 0.004 Å
• c: 9.432 ± 0.003 Å
• α: 90°
• β: 103.049 ± 0.004°
• γ: 90°
• Cell volume: 1711.3 ± 0.8 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No