Information card for entry 4501979

Structure parameters

• Formula: C7 H4 F N
• Calculated formula: C7 H4 F N
• SMILES: c1(c(F)cccc1)C#N
• Title of publication: Fluorobenzonitriles: Influence of the Substitution Pattern on Melting and Crystallization Properties
• Authors of publication: Vasylyeva, Vera; Merz, Klaus
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4250
• a: 11.094 ± 0.007 Å
• b: 7.803 ± 0.003 Å
• c: 14.174 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1227 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No