Information card for entry 4511247

Structure parameters

• Formula: C7 H2 F4 N2 O
• Calculated formula: C7 H2 F4 N2 O
• SMILES: N1C(=O)Nc2c(F)c(F)c(F)c(c12)F
• Title of publication: Structural Investigation of Weak Intermolecular Interactions (Hydrogen and Halogen Bonds) in Fluorine-Substituted Benzimidazoles
• Authors of publication: Pérez-Torralba, Marta; García, M. Ángeles; López, Concepción; Torralba, M. Carmen; Torres, M. Rosario; Claramunt, Rosa M.; Elguero, José
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3499
• a: 13.723 ± 0.015 Å
• b: 4.884 ± 0.005 Å
• c: 11.259 ± 0.012 Å
• α: 90°
• β: 100.854 ± 0.018°
• γ: 90°
• Cell volume: 741.1 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No