Information card for entry 2224164

Structure parameters

• Chemical name: 2-[4,5-Bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)- 5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole
• Formula: C19 H19 N O S6
• Calculated formula: C19 H19 N O S6
• SMILES: CCSC1=C(SCC)SC(=c2sc3c(s2)cn(c3)c2ccc(cc2)OC)S1
• Title of publication: 2-[4,5-Bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole
• Authors of publication: Leng, Feng-Shou; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3092
• a: 11.974 ± 0.002 Å
• b: 12.121 ± 0.002 Å
• c: 16.762 ± 0.003 Å
• α: 73.9 ± 0.03°
• β: 85.53 ± 0.03°
• γ: 65.43 ± 0.03°
• Cell volume: 2123.8 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes