Information card for entry 1574159

Structure parameters

• Common name: [(4-Amino-3-methylphenyl)sulfanyl]formonitrile
• Chemical name: 2-Methyl-4-thiocyanatoaniline
• Formula: C8 H8 N2 S
• Calculated formula: C8 H8 N2 S
• SMILES: S(c1cc(c(N)cc1)C)C#N
• Title of publication: 2-Methyl-4-thiocyanatoaniline
• Authors of publication: Lange, Erik de; Hosten, Eric Cyriel; Betz, Richard
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 3
• Pages of publication: x250216
• a: 4.438 ± 0.0002 Å
• b: 10.5115 ± 0.0004 Å
• c: 17.3105 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 807.54 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No