Information card for entry 7117425

Structure parameters

• Chemical name: 3,7,11-trimethylbenzo[5,6][1,4]thiazino[2,3,4-kl]phenothiazinyl hexafluoroantimonate, free radical
• Formula: C21 H17 F6 N S2 Sb
• Calculated formula: C21 H17 F6 N S2 Sb
• SMILES: N12c3c(Sc4c2ccc(c4)C)cc(cc3Sc2c1ccc(c2)C)C.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Thia-bridged triarylamine heterohelicene radical cations as redox-driven molecular switches
• Authors of publication: S. Menichetti; S. Cecchi; P. Procacci; M. Innocenti; L. Becucci; L. Franco; C. Viglianisi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11452
• a: 8.543 ± 0.001 Å
• b: 15.622 ± 0.001 Å
• c: 16.383 ± 0.001 Å
• α: 90°
• β: 94.989 ± 0.004°
• γ: 90°
• Cell volume: 2178.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No