Information card for entry 4507557

Structure parameters

• Chemical name: 3-fluorotoluene
• Formula: C7 H7 F
• Calculated formula: C7 H7 F
• SMILES: Fc1cc(C)ccc1
• 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: 5.4526 ± 0.0012 Å
• b: 13.538 ± 0.003 Å
• c: 14.735 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1087.7 ± 0.5 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No