Information card for entry 4507560

Structure parameters

• Chemical name: 4-fluorotoluene
• Formula: C7 H7 F
• Calculated formula: C7 H7 F
• SMILES: c1cc(F)ccc1C
• Title of publication: High-Pressure and Low-Temperature Polymorphism in C‒H···F‒C Hydrogen Bonded Monofluorotoluenes
• Authors of publication: Ridout, Joe; Probert, Michael R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1943
• a: 7.452 ± 0.006 Å
• b: 5.987 ± 0.006 Å
• c: 14.693 ± 0.017 Å
• α: 90°
• β: 104 ± 0.03°
• γ: 90°
• Cell volume: 636.1 ± 1.1 ų
• Cell temperature: 217 K
• Ambient diffraction temperature: 217 K
• Number of distinct elements: 3
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No