Information card for entry 2238147

Structure parameters

• Chemical name: 2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
• Formula: C9 H6 N2 S
• Calculated formula: C9 H6 N2 S
• SMILES: N#CC(=Cc1ccc(s1)C)C#N
• Title of publication: 2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
• Authors of publication: Liu, Xuewei; Chen, Zhengbang; Cao, Weiwei; Gan, Haifeng; Guo, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1003
• a: 9.112 ± 0.0018 Å
• b: 9.938 ± 0.0002 Å
• c: 10.135 ± 0.0002 Å
• α: 81.1 ± 0.03°
• β: 80.71 ± 0.03°
• γ: 86.7 ± 0.03°
• Cell volume: 894.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes