Information card for entry 1574732

Structure parameters

• Formula: C40 H22 N4
• Calculated formula: C40 H22 N4
• SMILES: c12ccccc1c1c(n2c2ccc3c(c2)c2c(ccc(n4c5ccccc5c5c4cccc5)c2)c(c3C#N)C#N)cccc1
• Title of publication: Steric hindrance modulated efficient thermally activated delayed fluorescence with non-linear optical, ferroelectric and piezoelectric properties
• Authors of publication: Dutta, Madhusudan; Chatterjee, Abhijit; Deka, Nilotpal; Tanwar, Riteeka; Mishra, Vishnu; Saha, Arindam; Mandal, Pankaj; Boomishankar, Ramamoorthy; Hazra, Partha
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 11989 - 11998
• a: 23.294 ± 0.008 Å
• b: 16.771 ± 0.006 Å
• c: 8.709 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No