Information card for entry 2236787

Structure parameters

• Common name: 2,5-diamino-3,4-dicyanothiophene
• Chemical name: 2,5-Diaminothiophene-3,4-dicarbonitrile
• Formula: C6 H4 N4 S
• Calculated formula: C6 H4 N4 S
• SMILES: N#Cc1c(N)sc(c1C#N)N
• Title of publication: 2,5-Diaminothiophene-3,4-dicarbonitrile
• Authors of publication: Ziegler, Christopher J.; Nemykin, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2693
• a: 3.9231 ± 0.0002 Å
• b: 13.8213 ± 0.0012 Å
• c: 12.6465 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 685.72 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes