Information card for entry 7056872

Structure parameters

• Chemical name: GS-68
• Formula: C34 H20 Cl3 N5
• Calculated formula: C34 H20 Cl3 N5
• SMILES: ClC(Cl)Cl.n1c(c2ccc(cc2)c2ccc(cc2)C#N)c(nc2c1cccn2)c1ccc(c2ccc(C#N)cc2)cc1
• Title of publication: Synthesis of novel AIEE active pyridopyrazines and their applications as chromogenic and fluorogenic probes for Hg2+ detection in aqueous media
• Authors of publication: Gupta, Shalu; Milton, Marilyn D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 2838
• a: 9.0622 ± 0.0007 Å
• b: 16.381 ± 0.0013 Å
• c: 19.4841 ± 0.0016 Å
• α: 90 ± 0.07°
• β: 102.514 ± 0.007°
• γ: 90 ± 0.06°
• Cell volume: 2823.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.2076
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No