Information card for entry 1570651

Structure parameters

• Formula: C56 H40 N6 O
• Calculated formula: C56 H40 N6 O
• 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: 13.956 ± 0.003 Å
• b: 13.033 ± 0.003 Å
• c: 23.58 ± 0.005 Å
• α: 90°
• β: 93.21 ± 0.006°
• γ: 90°
• Cell volume: 4282.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.2104
• 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