Information card for entry 7058292

Structure parameters

• Formula: C42 H39 Cl3 N6
• Calculated formula: C42 H39 Cl3 N6
• Title of publication: Aggregation induced emission enhancement (AIEE) of tripodal pyrazole derivatives for sensing of nitroaromatics and vapor phase detection of picric acid
• Authors of publication: Kandel, Shambhu; Sathish, Veerasamy; Mathivathanan, Logesh; Morozov, Alexander N.; Mebel, Alexander M.; Raptis, Raphael G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7251
• a: 10.1425 ± 0.0005 Å
• b: 16.1254 ± 0.0008 Å
• c: 23.307 ± 0.0012 Å
• α: 90°
• β: 101.964 ± 0.001°
• γ: 90°
• Cell volume: 3729.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1365
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No