Information card for entry 7117424

Structure parameters

• Chemical name: 2,3,4-trimethoxybenzo[5,6][1,4]thiazino[2,3,4-kl]phenothiazine
• Formula: C21 H17 N O3 S2
• Calculated formula: C21 H17 N O3 S2
• SMILES: n12c3c(sc4c1cccc4)cccc3sc1c2cc(OC)c(OC)c1OC
• 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: 10.641 ± 0.001 Å
• b: 14.807 ± 0.001 Å
• c: 23.076 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3635.9 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No