Information card for entry 7222288

Structure parameters

• Chemical name: 2-[4,5-Dimethyl-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
• Formula: C17 H15 N O S4
• Calculated formula: C17 H15 N O S4
• SMILES: C1(SC(=C(C)S1)C)=C1Sc2cn(cc2S1)c1ccc(cc1)OC
• 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: 7.8445 ± 0.0019 Å
• b: 8.762 ± 0.002 Å
• c: 12.265 ± 0.003 Å
• α: 86.427 ± 0.003°
• β: 81.337 ± 0.003°
• γ: 81.142 ± 0.003°
• Cell volume: 822.8 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No