Information card for entry 7222287

Structure parameters

• Chemical name: 11,12-Dimethyl-5-(4-methylbenzenesulfonyl)-2,8,10,13-tetrathia-5-azatricyclo[7.4.0.03,7]trideca-1(9),3,6,11-tetraen
• Formula: C17 H15 N O2 S5
• Calculated formula: C17 H15 N O2 S5
• Title of publication: Enhancement of Electron-donating Character in Alkylated Monopyrrolo-tetrathiafultvalene Derivatives
• Authors of publication: Korsching, Kai R.; Schäfer, Hannes; Schönborn, Josefine; Nimthong-Roldán, Arunpatcha; Zeller, Matthias; Azov, Vladimir A.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.9673 ± 0.0014 Å
• b: 9.3214 ± 0.0015 Å
• c: 11.9354 ± 0.0019 Å
• α: 107.566 ± 0.002°
• β: 103.414 ± 0.002°
• γ: 92.688 ± 0.002°
• Cell volume: 917.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No