Information card for entry 4030943

Structure parameters

• Formula: C48 H36 N2 O8
• Calculated formula: C48 H36 N2 O8
• SMILES: c1cc(ccc1C(=O)OC)N(c1ccc(cc1)C#CC#Cc1ccc(N(c2ccc(cc2)C(=O)OC)c2ccc(cc2)C(=O)OC)cc1)c1ccc(cc1)C(=O)OC
• Title of publication: Electron-rich triphenylamine-based sensors for picric Acid detection.
• Authors of publication: Chowdhury, Aniket; Mukherjee, Partha Sarathi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4064 - 4075
• a: 11.6944 ± 0.0018 Å
• b: 10.2243 ± 0.0016 Å
• c: 16.901 ± 0.003 Å
• α: 90°
• β: 96.579 ± 0.004°
• γ: 90°
• Cell volume: 2007.5 ± 0.6 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: 0.081
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No