Information card for entry 2228488

Structure parameters

• Chemical name: 2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-methyl-5<i>H</i>- 1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carbaldehyde
• Formula: C18 H23 N O S6
• Calculated formula: C18 H23 N O S6
• SMILES: CCCCSC1=C(SCCCC)SC(=c2sc3c(c(C=O)n(c3)C)s2)S1
• Title of publication: 2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-methyl-5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carbaldehyde
• Authors of publication: Hou, Rui-Bin; Yin, Bing-Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3353
• a: 7.4227 ± 0.0015 Å
• b: 8.8356 ± 0.0018 Å
• c: 17.811 ± 0.004 Å
• α: 93.44 ± 0.03°
• β: 99.37 ± 0.03°
• γ: 105.31 ± 0.03°
• Cell volume: 1105.1 ± 0.5 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: 0.0805
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes