Information card for entry 2001078

Structure parameters

• Formula: C15 H11 N O4 S2
• Calculated formula: C15 H11 N O4 S2
• SMILES: COC(=O)C1=C(SC(=Cc2ccc(cc2)C#N)S1)C(=O)OC
• Title of publication: Structure of 2-[(4-cyanophenyl)methylene]-1,3-dithiole-4,5-dicarboxylic acid, dimethyl ester
• Authors of publication: van Veggel, F. C. J. M.; Harkema, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 2
• Pages of publication: 393 - 395
• a: 20.611 ± 0.007 Å
• b: 9.452 ± 0.005 Å
• c: 7.856 ± 0.004 Å
• α: 98.52 ± 0.03°
• β: 96.05 ± 0.02°
• γ: 93 ± 0.3°
• Cell volume: 1501.6 ± 1.3 ų
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No