Information card for entry 1570652

Structure parameters

• Formula: C57 H42 Cl2 N6
• Calculated formula: C57 H42 Cl2 N6
• Title of publication: Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
• Authors of publication: Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 13832 - 13841
• a: 9.771 ± 0.003 Å
• b: 21.156 ± 0.007 Å
• c: 22.933 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4741 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No