Information card for entry 8105632

Structure parameters

• Common name: [(3-Methylthiophen-2-yl)methylidene]propanedinitrile
• Chemical name: [(3-Methylthiophen-2-yl)methylidene]propanedinitrile
• Formula: C9 H6 N2 S
• Calculated formula: C9 H6 N2 S
• SMILES: c1(c(ccs1)C)C=C(C#N)C#N
• Title of publication: The crystal structure of 2-((3-methylthiophen-2-yl)methylene)malononitrile, C9H6N2S
• Authors of publication: Al-Sehemi, Abdullah G.; Pannipara, Mehboobali; Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Kalam, Abul
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 327 - 328
• a: 3.9497 ± 0.0004 Å
• b: 9.0268 ± 0.0013 Å
• c: 12.2935 ± 0.0016 Å
• α: 86.522 ± 0.011°
• β: 87.209 ± 0.01°
• γ: 80.673 ± 0.01°
• Cell volume: 431.37 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 3 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: 0.0747
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No