Information card for entry 1576296

Structure parameters

• Formula: C36 H23 N3 S
• Calculated formula: C36 H23 N3 S
• Title of publication: Phenothiazine-Based TADF Emitters with Dual Conformations for Single-Molecule White OLEDs
• Authors of publication: Prabhu, Pavithra V.; Darshan, Vibhu; Divya, Indira S.; Banerjee, Moumita; Varughese, Sunil; Anoop, Anakuthil; Narayanan Unni, K. N.; Joseph, Joshy
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 15.5229 ± 0.0008 Å
• b: 10.945 ± 0.0005 Å
• c: 15.8869 ± 0.0008 Å
• α: 90°
• β: 100.269 ± 0.002°
• γ: 90°
• Cell volume: 2655.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No