Information card for entry 1546714

Structure parameters

• Chemical name: (2<i>E</i>)-3-Phenylprop-2-en-1-yl thiocyanate
• Formula: C10 H9 N S
• Calculated formula: C10 H9 N S
• SMILES: S(C#N)C/C=C/c1ccccc1
• Title of publication: (2<i>E</i>)-3-Phenylprop-2-en-1-yl thiocyanate
• Authors of publication: Khan, Ezzat; Shahzad, Adnan; Tahir, M. Nawaz; Ateeq, Muhammad
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170549
• a: 6.0108 ± 0.0005 Å
• b: 7.9243 ± 0.0006 Å
• c: 19.8388 ± 0.0016 Å
• α: 90°
• β: 94.271 ± 0.004°
• γ: 90°
• Cell volume: 942.33 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes