Information card for entry 2300466

Structure parameters

• Chemical name: 3-Amino-1-(4-fluorophenyl)thiourea
• Formula: C7 H8 F N3 S
• Calculated formula: C7 H8 F N3 S
• SMILES: S=C(NN)Nc1ccc(F)cc1
• Title of publication: Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?
• Authors of publication: Tan, Seng Lim; Ng, Seik Weng
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1443 - 1444
• a: 11.9533 ± 0.0008 Å
• b: 5.5087 ± 0.0004 Å
• c: 12.4688 ± 0.0008 Å
• α: 90°
• β: 91.699 ± 0.006°
• γ: 90°
• Cell volume: 820.67 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes