Information card for entry 1557365

Structure parameters

• Common name: 3-(2,2-Dicyano-l-methylethenyl)thiophene-2-carboxylic acid
• Formula: C10 H6 N2 O2 S
• Calculated formula: C10 N2 O2 S
• SMILES: s1c(c(cc1)C(=C(C#N)C#N)C)C(=O)O
• Title of publication: Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
• Authors of publication: Romming, Christian; Kolsaker, Per; Wiberg, Are; Skjetne, Tore
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 48 - 53
• a: 11.058 ± 0.002 Å
• b: 14.628 ± 0.003 Å
• c: 12.713 ± 0.002 Å
• α: 90°
• β: 97.98 ± 0.01°
• γ: 90°
• Cell volume: 2036.5 ± 0.6 ų
• Ambient diffraction temperature: 136 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No