Information card for entry 7117423

Structure parameters

• Chemical name: 2,3,4-trimethoxybenzo[5,6][1,4]thiazino[2,3,4-kl]phenothiazinyl hexafluoroantimonate, free radical
• Formula: C22 H19 Cl2 F6 N O3 S2 Sb
• Calculated formula: C22 H19 Cl2 F6 N O3 S2 Sb
• SMILES: N12c3c(Sc4c1cccc4)cccc3Sc1c2cc(OC)c(OC)c1OC.[F-][Sb](F)(F)(F)(F)F.ClCCl
• 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: 9.106 ± 0.001 Å
• b: 10.58 ± 0.001 Å
• c: 15.856 ± 0.001 Å
• α: 102.819 ± 0.005°
• β: 97.906 ± 0.004°
• γ: 112.771 ± 0.005°
• Cell volume: 1330.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No