Information card for entry 1570653

Structure parameters

• Formula: C58 H44 Cl4 N6
• Calculated formula: C58 H44 Cl4 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: 12.415 ± 0.002 Å
• b: 11.6613 ± 0.0019 Å
• c: 17.594 ± 0.003 Å
• α: 90°
• β: 109.655 ± 0.005°
• γ: 90°
• Cell volume: 2398.8 ± 0.7 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: 0.1258
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.3582
• Weighted residual factors for all reflections included in the refinement: 0.3634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No