Information card for entry 4103086

Structure parameters

• Formula: C19 H14 N4
• Calculated formula: C19 H14 N4
• SMILES: n1nc2c3cccc(c3ccc2c2c1ccc(N(C)C)c2)C#N
• Title of publication: A Highly Selective Low-Background Fluorescent Imaging Agent for Nitric Oxide
• Authors of publication: Youjun Yang; Stephanie K. Seidlits; Michelle M. Adams; Vincent M. Lynch; Christine E. Schmidt; Eric V. Anslyn; Jason B. Shear
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13114 - 13116
• a: 15.242 ± 0.002 Å
• b: 6.8033 ± 0.0012 Å
• c: 15.381 ± 0.002 Å
• α: 90°
• β: 114.544 ± 0.003°
• γ: 90°
• Cell volume: 1450.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No