Information card for entry 1573703

Structure parameters

• Formula: C72 H54 F3 N5 O4 S2
• Calculated formula: C72 H54 F3 N5 O4 S2
• SMILES: S1c2c(N(c3c1cccc3)C)cc(OC)c1c2c(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c([n+](c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Ruthenium-catalyzed C-H bond activation and annulation of phenothiazine-3-carbaldehydes: facile access to dual-emission materials.
• Authors of publication: Liu, Junxiang; Wang, Kangmin; Wan, Liqiu; Yang, Xianhui; Li, Bijin
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3107 - 3113
• a: 11.823 ± 0.0003 Å
• b: 13.6657 ± 0.0003 Å
• c: 23.0648 ± 0.0006 Å
• α: 100.582 ± 0.002°
• β: 94.663 ± 0.002°
• γ: 108.17 ± 0.002°
• Cell volume: 3442.01 ± 0.16 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3465
• Residual factor for significantly intense reflections: 0.3244
• Weighted residual factors for significantly intense reflections: 0.6657
• Weighted residual factors for all reflections included in the refinement: 0.6974
• Goodness-of-fit parameter for all reflections included in the refinement: 3.328
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No