Information card for entry 1559972

Structure parameters

• Formula: C7 H8 F N3 S
• Calculated formula: C7 H8 F N3 S
• SMILES: Fc1ccc(NC(=S)NN)cc1
• Title of publication: Crystal Structure of (<i>Z</i>)-4-[4-Fluorophenyl]thiosemicarbazide⁴
• Authors of publication: OSMAN, Uwaisulqarni M.; SILVARAJOO, Sharmili; BHAT, Irshad Ul Haq; RAZALI, Mohd Hasmizam; ROZAINI, Mohd Zul Helmi; RAVOOF, Thahira Begum S. A.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2020
• Journal volume: 36
• Journal issue: 0
• Pages of publication: 49 - 50
• a: 12.1056 ± 0.0008 Å
• b: 5.5177 ± 0.0004 Å
• c: 12.5617 ± 0.0008 Å
• α: 90°
• β: 90.063 ± 0.002°
• γ: 90°
• Cell volume: 839.06 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No