Information card for entry 2007538

Structure parameters

• Common name: ortho-fluorophenyl-thiourea
• Chemical name: 1-(2-Fluorophenyl)thiourea
• Formula: C7 H7 F N2 S
• Calculated formula: C7 H7 F N2 S
• SMILES: S=C(Nc1c(cccc1)F)N
• Title of publication: N—H···S and N-H···Ph Hydrogen Bonding in 1-(2-Fluorophenyl)thiourea
• Authors of publication: Steiner, Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1121 - 1123
• a: 9.573 ± 0.002 Å
• b: 9.778 ± 0.002 Å
• c: 8.562 ± 0.002 Å
• α: 90°
• β: 97.49 ± 0.03°
• γ: 90°
• Cell volume: 794.6 ± 0.3 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: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No