Information card for entry 7130314

Structure parameters

• Formula: C41 H29 N3 S
• Calculated formula: C41 H29 N3 S
• Title of publication: Fused Polycyclic Compound Containing Phenothiazine and Diazapyrene Skeletons with Weak D-A interactions
• Authors of publication: Matsumoto, Keito; Tachi, Yoshimitsu; Kozaki, Masatoshi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.541 ± 0.004 Å
• b: 21.466 ± 0.006 Å
• c: 12.422 ± 0.004 Å
• α: 90°
• β: 117.401 ± 0.003°
• γ: 90°
• Cell volume: 2968.9 ± 1.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0678
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No