Information card for entry 4333405

Structure parameters

• Chemical name: 3-(2,4-Dimethyl-phenylsulfanylmethyl)-6,8-dimethyl-2H-benzo[e][1,3] thiazin-3-ium perchlorate
• Formula: C19 H22 Cl N O4 S2
• Calculated formula: C19 H22 Cl N O4.004 S2
• Title of publication: Electrochemical Behavior of an Aminotrithioether Ligand: Copper(II)-Mediated Oxidative C−C Bond Formation
• Authors of publication: Huerta, Raúl; Flores-Figueroa, Aarón; Ugalde-Saldívar, Víctor M.; Castillo, Ivan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9510 - 9512
• a: 8.887 ± 0.003 Å
• b: 14.107 ± 0.004 Å
• c: 16.121 ± 0.005 Å
• α: 90°
• β: 98.751 ± 0.005°
• γ: 90°
• Cell volume: 1997.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1273
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No